N-(furan-2-ylmethyl)-5-(2-methoxyacetamido)-1-methyl-N-(prop-2-yn-1-yl)-2-(pyridin-4-yl)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 508375
• 分子式: C25H23N5O4
• 平均质量: 457.48122
• 单一同位素质量: 457.17500424
• SMILES: n1(c(nc2c1c(C(=O)N(Cc1occc1)CC#C)cc(c2)NC(=O)COC)c1ccncc1)C
• Canonical SMILES: COCC(=O)Nc1cc2nc(n(c2c(c1)C(=O)N(Cc1ccco1)CC#C)C)c1ccncc1
• InChI: InChI=1S/C25H23N5O4/c1-4-11-30(15-19-6-5-12-34-19)25(32)20-13-18(27-22(31)16-33-3)14-21-23(20)29(2)24(28-21)17-7-9-26-10-8-17/h1,5-10,12-14H,11,15-16H2,2-3H3,(H,27,31)
• InChIKey: SEHFGVISMKWRQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-5-(2-methoxyacetamido)-1-methyl-N-(prop-2-yn-1-yl)-2-(pyridin-4-yl)-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-6-(2-methoxyacetamido)-3-methyl-N-(prop-2-yn-1-yl)-2-(pyridin-4-yl)-1,3-benzodiazole-4-carboxamide
• 别名: N-(2-furylmethyl)-5-[(methoxyacetyl)amino]-1-methyl-N-2-propyn-1-yl-2-(4-pyridinyl)-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 12.372703
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6304077
• LogD (pH = 7.4): 1.6642141
• Log P: 1.664662
• 摩尔折射率: 137.5818 cm^3
• 极化性: 48.752213 Å^3
• 极化表面积: 102.49 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: 7
• 质子供体: 1
• Log P: 2.3
• LOG S: -4.46
• 极化表面积: 102.49 Å^2
• 可自由旋转的化学键: 8