9-methoxy-10-(thiomorpholine-4-carbonyl)-3-[4-(thiophen-2-yl)butanoyl]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepin-7-one

• ChemBase编号: 674102
• 分子式: C23H29N3O4S2
• 平均质量: 475.62406
• 单一同位素质量: 475.15994842
• SMILES: c1(c2n(c(=O)cc1OC)CCN(C(=O)CCCc1sccc1)CC2)C(=O)N1CCSCC1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N1CCSCC1)CCN(CC2)C(=O)CCCc1cccs1
• InChI: InChI=1S/C23H29N3O4S2/c1-30-19-16-21(28)26-10-9-24(20(27)6-2-4-17-5-3-13-32-17)8-7-18(26)22(19)23(29)25-11-14-31-15-12-25/h3,5,13,16H,2,4,6-12,14-15H2,1H3
• InChIKey: JREGRLURHRBNPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-10-(thiomorpholine-4-carbonyl)-3-[4-(thiophen-2-yl)butanoyl]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepin-7-one
• IUPAC传统名: 9-methoxy-10-(thiomorpholine-4-carbonyl)-3-[4-(thiophen-2-yl)butanoyl]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepin-7-one
• 别名: 9-methoxy-3-[4-(2-thienyl)butanoyl]-10-(4-thiomorpholinylcarbonyl)-2,3,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7(1H)-one

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 1.1
• LOG S: -3.83
• 极化表面积: 71.85 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0065682
• LogD (pH = 7.4): 1.0065708
• Log P: 1.0065709
• 摩尔折射率: 129.7854 cm^3
• 极化性: 48.733696 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 6