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

• ChemBase编号: 416637
• 分子式: C23H25ClFN3O4S
• 平均质量: 493.9787032
• 单一同位素质量: 493.1238332
• SMILES: c1(c2n(c(=O)cc1OC)CCN(C(=O)Cc1c(cc(cc1)F)Cl)CC2)C(=O)N1CCSCC1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N1CCSCC1)CCN(CC2)C(=O)Cc1ccc(cc1Cl)F
• InChI: InChI=1S/C23H25ClFN3O4S/c1-32-19-14-21(30)28-7-6-26(20(29)12-15-2-3-16(25)13-17(15)24)5-4-18(28)22(19)23(31)27-8-10-33-11-9-27/h2-3,13-14H,4-12H2,1H3
• InChIKey: CLYIWTLLIPIBNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2-chloro-4-fluorophenyl)acetyl]-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-[2-(2-chloro-4-fluorophenyl)acetyl]-9-methoxy-10-(thiomorpholine-4-carbonyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepin-7-one
• 别名: 3-[(2-chloro-4-fluorophenyl)acetyl]-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9512962
• LogD (pH = 7.4): 0.9512988
• Log P: 0.9512988
• 摩尔折射率: 128.5607 cm^3
• 极化性: 48.0024 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.25
• LOG S: -4.02
• 极化表面积: 71.85 Å^2
• 可自由旋转的化学键: 3