3-(3,4-dimethylbenzoyl)-9-methoxy-N-methyl-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: 689328
• 分子式: C25H29N5O5
• 平均质量: 479.52826
• 单一同位素质量: 479.21686905
• SMILES: c1(c2n(c(=O)cc1OC)CCN(C(=O)c1cc(c(cc1)C)C)CC2)C(=O)N(Cc1nonc1C)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N(Cc1nonc1C)C)CCN(CC2)C(=O)c1ccc(c(c1)C)C
• InChI: InChI=1S/C25H29N5O5/c1-15-6-7-18(12-16(15)2)24(32)29-9-8-20-23(21(34-5)13-22(31)30(20)11-10-29)25(33)28(4)14-19-17(3)26-35-27-19/h6-7,12-13H,8-11,14H2,1-5H3
• InChIKey: ZMIXCFORHWGBOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-dimethylbenzoyl)-9-methoxy-N-methyl-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-(3,4-dimethylbenzoyl)-9-methoxy-N-methyl-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-(3,4-dimethylbenzoyl)-9-methoxy-N-methyl-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

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.4162296
• LogD (pH = 7.4): 0.41623124
• Log P: 0.41623127
• 摩尔折射率: 133.2629 cm^3
• 极化性: 48.35033 Å^3
• 极化表面积: 109.08 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: 0
• Log P: 1.16
• LOG S: -3.28
• 极化表面积: 110.77 Å^2
• 可自由旋转的化学键: 4