N-[2-(dimethylamino)-1-phenylethyl]-1-(2-hydroxyethyl)-N-methyl-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 425439
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: C(=O)(N(C(CN(C)C)c1ccccc1)C)c1cc2ncn(c2cc1)CCO
• Canonical SMILES: OCCn1cnc2c1ccc(c2)C(=O)N(C(c1ccccc1)CN(C)C)C
• InChI: InChI=1S/C21H26N4O2/c1-23(2)14-20(16-7-5-4-6-8-16)24(3)21(27)17-9-10-19-18(13-17)22-15-25(19)11-12-26/h4-10,13,15,20,26H,11-12,14H2,1-3H3
• InChIKey: ANIDWMZLYYRBPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)-1-phenylethyl]-1-(2-hydroxyethyl)-N-methyl-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)-1-phenylethyl]-1-(2-hydroxyethyl)-N-methyl-1,3-benzodiazole-5-carboxamide
• 别名: N-[2-(dimethylamino)-1-phenylethyl]-1-(2-hydroxyethyl)-N-methyl-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.456238
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.74291766
• LogD (pH = 7.4): 1.0929328
• Log P: 1.8939552
• 摩尔折射率: 107.3312 cm^3
• 极化性: 42.038174 Å^3
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.14
• LOG S: -2.85
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 7