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

• ChemBase编号: 601228
• 分子式: C26H32N4O4
• 平均质量: 464.55668
• 单一同位素质量: 464.24235552
• SMILES: n1(c(nc2c1c(C(=O)NCCc1occc1)cc(c2)NC(=O)CC1CCCC1)C1OCCC1)C
• Canonical SMILES: O=C(Nc1cc2nc(n(c2c(c1)C(=O)NCCc1ccco1)C)C1CCCO1)CC1CCCC1
• InChI: InChI=1S/C26H32N4O4/c1-30-24-20(26(32)27-11-10-19-8-4-12-33-19)15-18(28-23(31)14-17-6-2-3-7-17)16-21(24)29-25(30)22-9-5-13-34-22/h4,8,12,15-17,22H,2-3,5-7,9-11,13-14H2,1H3,(H,27,32)(H,28,31)
• InChIKey: YVYKNPQUVSZEKQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.399963
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0564737
• LogD (pH = 7.4): 3.0640206
• Log P: 3.0641184
• 摩尔折射率: 129.9289 cm^3
• 极化性: 50.074657 Å^3
• 极化表面积: 98.39 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: 6
• 质子供体: 2
• Log P: 3.81
• LOG S: -6.88
• 极化表面积: 98.39 Å^2
• 可自由旋转的化学键: 8