5-acetamido-1-ethyl-2-(3-methoxyphenyl)-N,N-bis(prop-2-en-1-yl)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 377789
• 分子式: C25H28N4O3
• 平均质量: 432.51482
• 单一同位素质量: 432.21614078
• SMILES: c1(n(c2c(C(=O)N(CC=C)CC=C)cc(cc2n1)NC(=O)C)CC)c1cc(OC)ccc1
• Canonical SMILES: C=CCN(C(=O)c1cc(NC(=O)C)cc2c1n(CC)c(n2)c1cccc(c1)OC)CC=C
• InChI: InChI=1S/C25H28N4O3/c1-6-12-28(13-7-2)25(31)21-15-19(26-17(4)30)16-22-23(21)29(8-3)24(27-22)18-10-9-11-20(14-18)32-5/h6-7,9-11,14-16H,1-2,8,12-13H2,3-5H3,(H,26,30)
• InChIKey: WJPKIOMTHKDSGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetamido-1-ethyl-2-(3-methoxyphenyl)-N,N-bis(prop-2-en-1-yl)-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 6-acetamido-3-ethyl-2-(3-methoxyphenyl)-N,N-bis(prop-2-en-1-yl)-1,3-benzodiazole-4-carboxamide
• 别名: 5-(acetylamino)-N,N-diallyl-1-ethyl-2-(3-methoxyphenyl)-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.590885
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6862383
• LogD (pH = 7.4): 3.7050436
• Log P: 3.7052894
• 摩尔折射率: 138.2388 cm^3
• 极化性: 49.32896 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.2
• LOG S: -5.54
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7