3-(adamantane-1-carbonyl)-9-methoxy-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase编号: 453933
• 分子式: C26H33N5O5
• 平均质量: 495.57072
• 单一同位素质量: 495.24816918
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)C13CC4CC(C1)CC(C3)C4)CC2)OC)C(=O)NCc1nonc1C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1nonc1C)CCN(CC2)C(=O)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C26H33N5O5/c1-15-19(29-36-28-15)14-27-24(33)23-20-3-4-30(5-6-31(20)22(32)10-21(23)35-2)25(34)26-11-16-7-17(12-26)9-18(8-16)13-26/h10,16-18H,3-9,11-14H2,1-2H3,(H,27,33)
• InChIKey: UEWRPDUHSJCXQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(adamantane-1-carbonyl)-9-methoxy-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: 3-(adamantane-1-carbonyl)-9-methoxy-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 3-(1-adamantylcarbonyl)-9-methoxy-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

理论计算性质

JChem

• Acid pKa: 13.272781
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.08537983
• LogD (pH = 7.4): -0.08534104
• Log P: -0.085340016
• 摩尔折射率: 133.3579 cm^3
• 极化性: 49.85503 Å^3
• 极化表面积: 117.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.24
• LOG S: -4.13
• 极化表面积: 119.56 Å^2
• 可自由旋转的化学键: 4