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

• ChemBase编号: 550590
• 分子式: C25H33N3O5S
• 平均质量: 487.61162
• 单一同位素质量: 487.21409217
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)C1CC(OCC1)C(C)C)CC2)OC)C(=O)NCc1sccc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1cccs1)CCN(CC2)C(=O)C1CCOC(C1)C(C)C
• InChI: InChI=1S/C25H33N3O5S/c1-16(2)20-13-17(7-11-33-20)25(31)27-8-6-19-23(24(30)26-15-18-5-4-12-34-18)21(32-3)14-22(29)28(19)10-9-27/h4-5,12,14,16-17,20H,6-11,13,15H2,1-3H3,(H,26,30)
• InChIKey: OVCCFRGMALPPMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-7-oxo-3-[2-(propan-2-yl)oxane-4-carbonyl]-N-(thiophen-2-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: 3-(2-isopropyloxane-4-carbonyl)-9-methoxy-7-oxo-N-(thiophen-2-ylmethyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 3-[(2-isopropyltetrahydro-2H-pyran-4-yl)carbonyl]-9-methoxy-7-oxo-N-(2-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: 14.867216
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.147806
• LogD (pH = 7.4): 1.1478081
• Log P: 1.1478081
• 摩尔折射率: 132.2284 cm^3
• 极化性: 50.056187 Å^3
• 极化表面积: 88.18 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: 1.06
• LOG S: -5.05
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 4