3-[(4-fluoro-3-methoxyphenyl)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: 444272
• 分子式: C23H28FN3O4S
• 平均质量: 461.5495232
• 单一同位素质量: 461.17845561
• SMILES: c1(c2n(c(=O)cc1OC)CCN(CC2)Cc1cc(c(cc1)F)OC)C(=O)N1CCSCC1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N1CCSCC1)CCN(CC2)Cc1ccc(c(c1)OC)F
• InChI: InChI=1S/C23H28FN3O4S/c1-30-19-13-16(3-4-17(19)24)15-25-6-5-18-22(23(29)26-9-11-32-12-10-26)20(31-2)14-21(28)27(18)8-7-25/h3-4,13-14H,5-12,15H2,1-2H3
• InChIKey: KNXWRLNGSRDMEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-fluoro-3-methoxyphenyl)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-fluoro-3-methoxyphenyl)methyl]-9-methoxy-10-(thiomorpholine-4-carbonyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepin-7-one
• 别名: 3-(4-fluoro-3-methoxybenzyl)-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): -0.3576618
• LogD (pH = 7.4): 0.7762813
• Log P: 0.8528218
• 摩尔折射率: 125.8386 cm^3
• 极化性: 47.04497 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: 1.93
• LOG S: -2.57
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 3