3-[(2-chloro-6-fluorophenyl)methyl]-9-methoxy-N-methyl-7-oxo-N-(thiophen-3-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase编号: 863834
• 分子式: C24H25ClFN3O3S
• 平均质量: 489.9900032
• 单一同位素质量: 489.12891858
• SMILES: c1(c2n(c(=O)cc1OC)CCN(Cc1c(F)cccc1Cl)CC2)C(=O)N(Cc1cscc1)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N(Cc1ccsc1)C)CCN(CC2)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C24H25ClFN3O3S/c1-27(13-16-7-11-33-15-16)24(31)23-20-6-8-28(14-17-18(25)4-3-5-19(17)26)9-10-29(20)22(30)12-21(23)32-2/h3-5,7,11-12,15H,6,8-10,13-14H2,1-2H3
• InChIKey: MNEYWFGCMOSBFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-chloro-6-fluorophenyl)methyl]-9-methoxy-N-methyl-7-oxo-N-(thiophen-3-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: 3-[(2-chloro-6-fluorophenyl)methyl]-9-methoxy-N-methyl-7-oxo-N-(thiophen-3-ylmethyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 3-(2-chloro-6-fluorobenzyl)-9-methoxy-N-methyl-7-oxo-N-(3-thienylmethyl)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0890746
• LogD (pH = 7.4): 2.7386618
• Log P: 2.758294
• 摩尔折射率: 130.5385 cm^3
• 极化性: 48.65192 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 3.71
• LOG S: -3.67
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 5