9-methoxy-N-methyl-3-[2-(3-methylphenyl)acetyl]-7-oxo-N-(1,3-thiazol-4-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase编号: 511726
• 分子式: C25H28N4O4S
• 平均质量: 480.57922
• 单一同位素质量: 480.1831264
• SMILES: c1(c2n(c(=O)cc1OC)CCN(C(=O)Cc1cc(ccc1)C)CC2)C(=O)N(Cc1ncsc1)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N(Cc1ncsc1)C)CCN(CC2)C(=O)Cc1cccc(c1)C
• InChI: InChI=1S/C25H28N4O4S/c1-17-5-4-6-18(11-17)12-22(30)28-8-7-20-24(21(33-3)13-23(31)29(20)10-9-28)25(32)27(2)14-19-15-34-16-26-19/h4-6,11,13,15-16H,7-10,12,14H2,1-3H3
• InChIKey: IIWKJSMXRLQGHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-N-methyl-3-[2-(3-methylphenyl)acetyl]-7-oxo-N-(1,3-thiazol-4-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: 9-methoxy-N-methyl-3-[2-(3-methylphenyl)acetyl]-7-oxo-N-(1,3-thiazol-4-ylmethyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 9-methoxy-N-methyl-3-[(3-methylphenyl)acetyl]-7-oxo-N-(1,3-thiazol-4-ylmethyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8214075
• LogD (pH = 7.4): 0.8215508
• Log P: 0.8215526
• 摩尔折射率: 132.5194 cm^3
• 极化性: 49.501015 Å^3
• 极化表面积: 83.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.52
• LOG S: -3.6
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 5