5-acetamido-1-ethyl-2-(3-methoxyphenyl)-N-(oxolan-2-ylmethyl)-N-propyl-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 323956
• 分子式: C27H34N4O4
• 平均质量: 478.58326
• 单一同位素质量: 478.25800559
• SMILES: c1(n(c2c(C(=O)N(CC3OCCC3)CCC)cc(cc2n1)NC(=O)C)CC)c1cc(OC)ccc1
• Canonical SMILES: CCCN(C(=O)c1cc(NC(=O)C)cc2c1n(CC)c(n2)c1cccc(c1)OC)CC1CCCO1
• InChI: InChI=1S/C27H34N4O4/c1-5-12-30(17-22-11-8-13-35-22)27(33)23-15-20(28-18(3)32)16-24-25(23)31(6-2)26(29-24)19-9-7-10-21(14-19)34-4/h7,9-10,14-16,22H,5-6,8,11-13,17H2,1-4H3,(H,28,32)
• InChIKey: PHFXAKLOQLTWGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetamido-1-ethyl-2-(3-methoxyphenyl)-N-(oxolan-2-ylmethyl)-N-propyl-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 6-acetamido-3-ethyl-2-(3-methoxyphenyl)-N-(oxolan-2-ylmethyl)-N-propyl-1,3-benzodiazole-4-carboxamide
• 别名: 5-(acetylamino)-1-ethyl-2-(3-methoxyphenyl)-N-propyl-N-(tetrahydro-2-furanylmethyl)-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.591065
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.521442
• LogD (pH = 7.4): 3.5404606
• Log P: 3.5407093
• 摩尔折射率: 147.4407 cm^3
• 极化性: 53.443447 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: 4.58
• LOG S: -5.82
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 5