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

• ChemBase编号: 351842
• 分子式: C24H31N3O4S
• 平均质量: 457.58564
• 单一同位素质量: 457.20352749
• SMILES: c1(c2n(c(=O)cc1OC)CCN(CC2)Cc1ccc(cc1)OCC)C(=O)N1CCSCC1
• Canonical SMILES: CCOc1ccc(cc1)CN1CCn2c(CC1)c(c(cc2=O)OC)C(=O)N1CCSCC1
• InChI: InChI=1S/C24H31N3O4S/c1-3-31-19-6-4-18(5-7-19)17-25-9-8-20-23(24(29)26-12-14-32-15-13-26)21(30-2)16-22(28)27(20)11-10-25/h4-7,16H,3,8-15,17H2,1-2H3
• InChIKey: GUHFIFWVSINFMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-ethoxyphenyl)methyl]-9-methoxy-10-(thiomorpholine-4-carbonyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepin-7-one
• IUPAC传统名: 3-[(4-ethoxyphenyl)methyl]-9-methoxy-10-(thiomorpholine-4-carbonyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepin-7-one
• 别名: 3-(4-ethoxybenzyl)-9-methoxy-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): -0.6681395
• LogD (pH = 7.4): 0.8409048
• Log P: 1.0669278
• 摩尔折射率: 130.3708 cm^3
• 极化性: 49.185986 Å^3
• 极化表面积: 62.32 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: 0
• Log P: 2.37
• LOG S: -2.77
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 3