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

• ChemBase编号: 316625
• 分子式: C23H24N4O4S
• 平均质量: 452.52606
• 单一同位素质量: 452.15182627
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)Cc1cnccc1)CC2)OC)C(=O)NCc1cscc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1ccsc1)CCN(CC2)C(=O)Cc1cccnc1
• InChI: InChI=1S/C23H24N4O4S/c1-31-19-12-21(29)27-9-8-26(20(28)11-16-3-2-6-24-13-16)7-4-18(27)22(19)23(30)25-14-17-5-10-32-15-17/h2-3,5-6,10,12-13,15H,4,7-9,11,14H2,1H3,(H,25,30)
• InChIKey: WHQCBDCHZMBGBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-7-oxo-3-[2-(pyridin-3-yl)acetyl]-N-(thiophen-3-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: 9-methoxy-7-oxo-3-[2-(pyridin-3-yl)acetyl]-N-(thiophen-3-ylmethyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 9-methoxy-7-oxo-3-(3-pyridinylacetyl)-N-(3-thienylmethyl)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

理论计算性质

JChem

• Acid pKa: 14.787532
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.17407475
• LogD (pH = 7.4): -0.094186895
• Log P: -0.09304001
• 摩尔折射率: 122.8442 cm^3
• 极化性: 45.884155 Å^3
• 极化表面积: 91.84 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: 1
• Log P: 1.9
• LOG S: -4.34
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 5