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

• ChemBase编号: 431300
• 分子式: C26H33N5O4
• 平均质量: 479.57132
• 单一同位素质量: 479.25325456
• SMILES: n1(c(nc2c1c(C(=O)N(Cc1onc(c1)C)C)cc(c2)NC(=O)CC1CCCC1)C1OCCC1)C
• Canonical SMILES: O=C(Nc1cc2nc(n(c2c(c1)C(=O)N(Cc1onc(c1)C)C)C)C1CCCO1)CC1CCCC1
• InChI: InChI=1S/C26H33N5O4/c1-16-11-19(35-29-16)15-30(2)26(33)20-13-18(27-23(32)12-17-7-4-5-8-17)14-21-24(20)31(3)25(28-21)22-9-6-10-34-22/h11,13-14,17,22H,4-10,12,15H2,1-3H3,(H,27,32)
• InChIKey: JZRITRLRNKLKJT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.428857
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5762274
• LogD (pH = 7.4): 2.583412
• Log P: 2.5835047
• 摩尔折射率: 133.4803 cm^3
• 极化性: 50.964046 Å^3
• 极化表面积: 102.49 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: 7
• 质子供体: 1
• Log P: 2.48
• LOG S: -6.32
• 极化表面积: 102.49 Å^2
• 可自由旋转的化学键: 7