2-cyclobutyl-1-methyl-N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-7-(oxolane-2-amido)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 417449
• 分子式: C23H29N7O3S
• 平均质量: 483.58646
• 单一同位素质量: 483.20525882
• SMILES: n1(c(nc2c1c(NC(=O)C1OCCC1)cc(C(=O)NCCSc1n(cnn1)C)c2)C1CCC1)C
• Canonical SMILES: O=C(c1cc(NC(=O)C2CCCO2)c2c(c1)nc(n2C)C1CCC1)NCCSc1nncn1C
• InChI: InChI=1S/C23H29N7O3S/c1-29-13-25-28-23(29)34-10-8-24-21(31)15-11-16-19(30(2)20(26-16)14-5-3-6-14)17(12-15)27-22(32)18-7-4-9-33-18/h11-14,18H,3-10H2,1-2H3,(H,24,31)(H,27,32)
• InChIKey: MHKYQBWQYWNIAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclobutyl-1-methyl-N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-7-(oxolane-2-amido)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 2-cyclobutyl-1-methyl-N-{2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}-7-(oxolane-2-amido)-1,3-benzodiazole-5-carboxamide
• 别名: 2-cyclobutyl-1-methyl-N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}-7-[(tetrahydro-2-furanylcarbonyl)amino]-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.459647
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.4286884
• LogD (pH = 7.4): 1.5830789
• Log P: 1.5855256
• 摩尔折射率: 133.476 cm^3
• 极化性: 50.24706 Å^3
• 极化表面积: 115.96 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: 1.38
• LOG S: -6.85
• 极化表面积: 115.96 Å^2
• 可自由旋转的化学键: 8