N-[2-(diethylamino)ethyl]-5-acetamido-1-ethyl-2-(3-methoxyphenyl)-N-methyl-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 314885
• 分子式: C26H35N5O3
• 平均质量: 465.5878
• 单一同位素质量: 465.27399001
• SMILES: c1(n(c2c(C(=O)N(CCN(CC)CC)C)cc(cc2n1)NC(=O)C)CC)c1cc(OC)ccc1
• Canonical SMILES: CCN(CCN(C(=O)c1cc(NC(=O)C)cc2c1n(CC)c(n2)c1cccc(c1)OC)C)CC
• InChI: InChI=1S/C26H35N5O3/c1-7-30(8-2)14-13-29(5)26(33)22-16-20(27-18(4)32)17-23-24(22)31(9-3)25(28-23)19-11-10-12-21(15-19)34-6/h10-12,15-17H,7-9,13-14H2,1-6H3,(H,27,32)
• InChIKey: LGPYYQRQNPSAGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(diethylamino)ethyl]-5-acetamido-1-ethyl-2-(3-methoxyphenyl)-N-methyl-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: N-[2-(diethylamino)ethyl]-6-acetamido-3-ethyl-2-(3-methoxyphenyl)-N-methyl-1,3-benzodiazole-4-carboxamide
• 别名: 5-(acetylamino)-N-[2-(diethylamino)ethyl]-1-ethyl-2-(3-methoxyphenyl)-N-methyl-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.591195
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.2518194
• LogD (pH = 7.4): 1.354622
• Log P: 2.9750502
• 摩尔折射率: 147.4297 cm^3
• 极化性: 53.174572 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.38
• LOG S: -4.48
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5