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

• ChemBase编号: 490359
• 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)NCc1oc(cc1)C)cc(c2)NC(=O)CC1CCCC1)C1OCCC1)C
• Canonical SMILES: O=C(Nc1cc2nc(n(c2c(c1)C(=O)NCc1ccc(o1)C)C)C1CCCO1)CC1CCCC1
• InChI: InChI=1S/C26H32N4O4/c1-16-9-10-19(34-16)15-27-26(32)20-13-18(28-23(31)12-17-6-3-4-7-17)14-21-24(20)30(2)25(29-21)22-8-5-11-33-22/h9-10,13-14,17,22H,3-8,11-12,15H2,1-2H3,(H,27,32)(H,28,31)
• InChIKey: ISJOLIJBLOGJJR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.381956
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.196166
• LogD (pH = 7.4): 3.2036235
• Log P: 3.2037199
• 摩尔折射率: 130.2132 cm^3
• 极化性: 49.997864 Å^3
• 极化表面积: 98.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 4.17
• LOG S: -7.25
• 极化表面积: 98.39 Å^2
• 可自由旋转的化学键: 7