N-[2-(dimethylamino)-2-(3-methylphenyl)ethyl]-3-[2-(hydroxymethyl)-1H-1,3-benzodiazol-1-yl]propanamide

• ChemBase编号: 740772
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: n1(c(nc2c1cccc2)CO)CCC(=O)NCC(c1cc(ccc1)C)N(C)C
• Canonical SMILES: OCc1nc2c(n1CCC(=O)NCC(c1cccc(c1)C)N(C)C)cccc2
• InChI: InChI=1S/C22H28N4O2/c1-16-7-6-8-17(13-16)20(25(2)3)14-23-22(28)11-12-26-19-10-5-4-9-18(19)24-21(26)15-27/h4-10,13,20,27H,11-12,14-15H2,1-3H3,(H,23,28)
• InChIKey: PVHPWDGLXLDIDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)-2-(3-methylphenyl)ethyl]-3-[2-(hydroxymethyl)-1H-1,3-benzodiazol-1-yl]propanamide
• IUPAC传统名: N-[2-(dimethylamino)-2-(3-methylphenyl)ethyl]-3-[2-(hydroxymethyl)-1,3-benzodiazol-1-yl]propanamide
• 别名: N-[2-(dimethylamino)-2-(3-methylphenyl)ethyl]-3-[2-(hydroxymethyl)-1H-benzimidazol-1-yl]propanamide

理论计算性质

JChem

• Acid pKa: 13.967987
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5246587
• LogD (pH = 7.4): 1.2967772
• Log P: 2.2370324
• 摩尔折射率: 110.8541 cm^3
• 极化性: 44.102936 Å^3
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.83
• LOG S: -4.39
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 8