5-(2-cyclopentylacetamido)-1-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-(oxolan-2-yl)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 336080
• 分子式: C25H32N6O3
• 平均质量: 464.55998
• 单一同位素质量: 464.25358891
• SMILES: n1(c(nc2c1c(C(=O)NCc1n(ccn1)C)cc(c2)NC(=O)CC1CCCC1)C1OCCC1)C
• Canonical SMILES: O=C(Nc1cc2nc(n(c2c(c1)C(=O)NCc1nccn1C)C)C1CCCO1)CC1CCCC1
• InChI: InChI=1S/C25H32N6O3/c1-30-10-9-26-21(30)15-27-25(33)18-13-17(28-22(32)12-16-6-3-4-7-16)14-19-23(18)31(2)24(29-19)20-8-5-11-34-20/h9-10,13-14,16,20H,3-8,11-12,15H2,1-2H3,(H,27,33)(H,28,32)
• InChIKey: YXZVHTYCGSQFPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-cyclopentylacetamido)-1-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-(oxolan-2-yl)-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 6-(2-cyclopentylacetamido)-3-methyl-N-[(1-methylimidazol-2-yl)methyl]-2-(oxolan-2-yl)-1,3-benzodiazole-4-carboxamide
• 别名: 5-[(cyclopentylacetyl)amino]-1-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-(tetrahydro-2-furanyl)-1H-benzimidazole-7-carboxamide

理论计算性质

Provided by Chembridge

• LOG S: -6.72
• 极化表面积: 103.07 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 7
• 质子供体: 2
• Log P: 2.35

JChem

• 摩尔折射率: 129.8511 cm^3
• 极化性: 49.945244 Å^3
• 极化表面积: 103.07 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.393372
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.562887
• LogD (pH = 7.4): 2.1042895
• Log P: 2.1222844