1-benzyl-N-(cyclopropylmethyl)-2-methyl-5-(2-methylpropanamido)-N-(oxolan-2-ylmethyl)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 446977
• 分子式: C29H36N4O3
• 平均质量: 488.62114
• 单一同位素质量: 488.27874103
• SMILES: n1(c2c(C(=O)N(CC3CC3)CC3OCCC3)cc(NC(=O)C(C)C)cc2nc1C)Cc1ccccc1
• Canonical SMILES: CC(C(=O)Nc1cc2nc(n(c2c(c1)C(=O)N(CC1CCCO1)CC1CC1)Cc1ccccc1)C)C
• InChI: InChI=1S/C29H36N4O3/c1-19(2)28(34)31-23-14-25(29(35)32(16-22-11-12-22)18-24-10-7-13-36-24)27-26(15-23)30-20(3)33(27)17-21-8-5-4-6-9-21/h4-6,8-9,14-15,19,22,24H,7,10-13,16-18H2,1-3H3,(H,31,34)
• InChIKey: ZWZPPZLDJHOESO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-N-(cyclopropylmethyl)-2-methyl-5-(2-methylpropanamido)-N-(oxolan-2-ylmethyl)-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 3-benzyl-N-(cyclopropylmethyl)-2-methyl-6-(2-methylpropanamido)-N-(oxolan-2-ylmethyl)-1,3-benzodiazole-4-carboxamide
• 别名: 1-benzyl-N-(cyclopropylmethyl)-5-(isobutyrylamino)-2-methyl-N-(tetrahydro-2-furanylmethyl)-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• LogD (pH = 5.5): 4.0950212
• LogD (pH = 7.4): 4.305553
• Log P: 4.309109
• 摩尔折射率: 142.0514 cm^3
• 极化性: 54.97286 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 13.318734
• 质子受体: 4
• 质子供体: 1

Provided by Chembridge

• Log P: 4.74
• LOG S: -5.55
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 1