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

• ChemBase编号: 482990
• 分子式: C24H30N4O4S
• 平均质量: 470.5844
• 单一同位素质量: 470.19877646
• SMILES: c12c(c(cc(=O)n1CCN(CC2)CCC(c1oc(cc1)C)C)OC)C(=O)NCc1nccs1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1nccs1)CCN(CC2)CCC(c1ccc(o1)C)C
• InChI: InChI=1S/C24H30N4O4S/c1-16(19-5-4-17(2)32-19)6-9-27-10-7-18-23(24(30)26-15-21-25-8-13-33-21)20(31-3)14-22(29)28(18)12-11-27/h4-5,8,13-14,16H,6-7,9-12,15H2,1-3H3,(H,26,30)
• InChIKey: CQLRAMYTHBVOMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-3-[3-(5-methylfuran-2-yl)butyl]-7-oxo-N-(1,3-thiazol-2-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: 9-methoxy-3-[3-(5-methylfuran-2-yl)butyl]-7-oxo-N-(1,3-thiazol-2-ylmethyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 9-methoxy-3-[3-(5-methyl-2-furyl)butyl]-7-oxo-N-(1,3-thiazol-2-ylmethyl)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

理论计算性质

JChem

• Acid pKa: 13.095486
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0911133
• LogD (pH = 7.4): 0.5630766
• Log P: 0.94149184
• 摩尔折射率: 129.5724 cm^3
• 极化性: 48.460606 Å^3
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.28
• LOG S: -4.88
• 极化表面积: 89.6 Å^2
• 可自由旋转的化学键: 7