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

• ChemBase编号: 411593
• 分子式: C23H23F3N4O3S
• 平均质量: 492.5139296
• 单一同位素质量: 492.14429628
• SMILES: c1(c2n(c(=O)cc1OC)CCN(Cc1c(c(ccc1F)F)F)CC2)C(=O)N(Cc1ncsc1)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N(Cc1ncsc1)C)CCN(CC2)Cc1c(F)ccc(c1F)F
• InChI: InChI=1S/C23H23F3N4O3S/c1-28(10-14-12-34-13-27-14)23(32)21-18-5-6-29(7-8-30(18)20(31)9-19(21)33-2)11-15-16(24)3-4-17(25)22(15)26/h3-4,9,12-13H,5-8,10-11H2,1-2H3
• InChIKey: RCTCIFRHKREFKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-N-methyl-7-oxo-N-(1,3-thiazol-4-ylmethyl)-3-[(2,3,6-trifluorophenyl)methyl]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: 9-methoxy-N-methyl-7-oxo-N-(1,3-thiazol-4-ylmethyl)-3-[(2,3,6-trifluorophenyl)methyl]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 9-methoxy-N-methyl-7-oxo-N-(1,3-thiazol-4-ylmethyl)-3-(2,3,6-trifluorobenzyl)-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): 1.0943427
• LogD (pH = 7.4): 1.3939402
• Log P: 1.3994759
• 摩尔折射率: 123.7469 cm^3
• 极化性: 45.399387 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: 1.91
• LOG S: -2.87
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5