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

• ChemBase编号: 336316
• 分子式: C23H29N3O4S
• 平均质量: 443.55906
• 单一同位素质量: 443.18787742
• SMILES: c1(c2n(c(=O)cc1OC)CCN(CC2)Cc1ccc(cc1)OC)C(=O)N1CCSCC1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N1CCSCC1)CCN(CC2)Cc1ccc(cc1)OC
• InChI: InChI=1S/C23H29N3O4S/c1-29-18-5-3-17(4-6-18)16-24-8-7-19-22(23(28)25-11-13-31-14-12-25)20(30-2)15-21(27)26(19)10-9-24/h3-6,15H,7-14,16H2,1-2H3
• InChIKey: YLYBTLLFLFGYSC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.027076
• LogD (pH = 7.4): 0.48320082
• Log P: 0.71011984
• 摩尔折射率: 125.6222 cm^3
• 极化性: 47.34732 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.84
• LOG S: -2.1
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 3