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

• ChemBase编号: 761785
• 分子式: C28H34N4O4
• 平均质量: 490.59396
• 单一同位素质量: 490.25800559
• SMILES: n1c(n(c2c1cc(C(=O)N(CC1CC1)CC1OCCC1)cc2NC(=O)c1c(OC)cccc1)C)CC
• Canonical SMILES: COc1ccccc1C(=O)Nc1cc(cc2c1n(C)c(n2)CC)C(=O)N(CC1CCCO1)CC1CC1
• InChI: InChI=1S/C28H34N4O4/c1-4-25-29-22-14-19(28(34)32(16-18-11-12-18)17-20-8-7-13-36-20)15-23(26(22)31(25)2)30-27(33)21-9-5-6-10-24(21)35-3/h5-6,9-10,14-15,18,20H,4,7-8,11-13,16-17H2,1-3H3,(H,30,33)
• InChIKey: YFTIONHPTFHZTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclopropylmethyl)-2-ethyl-7-(2-methoxybenzamido)-1-methyl-N-(oxolan-2-ylmethyl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-(cyclopropylmethyl)-2-ethyl-7-(2-methoxybenzamido)-1-methyl-N-(oxolan-2-ylmethyl)-1,3-benzodiazole-5-carboxamide
• 别名: N-(cyclopropylmethyl)-2-ethyl-7-[(2-methoxybenzoyl)amino]-1-methyl-N-(tetrahydro-2-furanylmethyl)-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.422598
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5307035
• LogD (pH = 7.4): 3.7347345
• Log P: 3.738153
• 摩尔折射率: 139.998 cm^3
• 极化性: 53.781742 Å^3
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.16
• LOG S: -6.67
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 7