4-methyl-3-(2-oxoimidazolidin-1-yl)-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}benzamide

• ChemBase编号: 490995
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: n12c(nnc1CCCCC2)CNC(=O)c1cc(N2C(=O)NCC2)c(cc1)C
• Canonical SMILES: O=C(c1ccc(c(c1)N1CCNC1=O)C)NCc1nnc2n1CCCCC2
• InChI: InChI=1S/C19H24N6O2/c1-13-6-7-14(11-15(13)24-10-8-20-19(24)27)18(26)21-12-17-23-22-16-5-3-2-4-9-25(16)17/h6-7,11H,2-5,8-10,12H2,1H3,(H,20,27)(H,21,26)
• InChIKey: JWXJTEGORQDBCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-3-(2-oxoimidazolidin-1-yl)-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}benzamide
• IUPAC传统名: 4-methyl-3-(2-oxoimidazolidin-1-yl)-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}benzamide
• 别名: 4-methyl-3-(2-oxo-1-imidazolidinyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.689439
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5625816
• LogD (pH = 7.4): 0.56295973
• Log P: 0.56296456
• 摩尔折射率: 103.2029 cm^3
• 极化性: 37.785885 Å^3
• 极化表面积: 92.15 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: 2
• Log P: 0.26
• LOG S: -3.42
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 4