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

• ChemBase编号: 383642
• 分子式: C23H24F2N4O3S
• 平均质量: 474.5234664
• 单一同位素质量: 474.15371809
• SMILES: c1(c2n(c(=O)cc1OC)CCN(Cc1c(F)cccc1F)CC2)C(=O)N(Cc1ncsc1)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N(Cc1cscn1)C)CCN(CC2)Cc1c(F)cccc1F
• InChI: InChI=1S/C23H24F2N4O3S/c1-27(11-15-13-33-14-26-15)23(31)22-19-6-7-28(12-16-17(24)4-3-5-18(16)25)8-9-29(19)21(30)10-20(22)32-2/h3-5,10,13-14H,6-9,11-12H2,1-2H3
• InChIKey: IQJRVNAQKCYRFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2,6-difluorophenyl)methyl]-9-methoxy-N-methyl-7-oxo-N-(1,3-thiazol-4-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: 3-[(2,6-difluorophenyl)methyl]-9-methoxy-N-methyl-7-oxo-N-(1,3-thiazol-4-ylmethyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 3-(2,6-difluorobenzyl)-9-methoxy-N-methyl-7-oxo-N-(1,3-thiazol-4-ylmethyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.61855453
• LogD (pH = 7.4): 1.2388355
• Log P: 1.2567741
• 摩尔折射率: 123.5305 cm^3
• 极化性: 45.62909 Å^3
• 极化表面积: 65.98 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: 1.84
• LOG S: -2.54
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5