3-[(diethylamino)methyl]-N-(6-methyl-1H-1,3-benzodiazol-7-yl)benzamide

• ChemBase编号: 744774
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: c1(NC(=O)c2cc(CN(CC)CC)ccc2)c2[nH]cnc2ccc1C
• Canonical SMILES: CCN(Cc1cccc(c1)C(=O)Nc1c(C)ccc2c1[nH]cn2)CC
• InChI: InChI=1S/C20H24N4O/c1-4-24(5-2)12-15-7-6-8-16(11-15)20(25)23-18-14(3)9-10-17-19(18)22-13-21-17/h6-11,13H,4-5,12H2,1-3H3,(H,21,22)(H,23,25)
• InChIKey: AFMHVGFWLCIYLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(diethylamino)methyl]-N-(6-methyl-1H-1,3-benzodiazol-7-yl)benzamide
• IUPAC传统名: 3-[(diethylamino)methyl]-N-(5-methyl-3H-1,3-benzodiazol-4-yl)benzamide
• 别名: 3-[(diethylamino)methyl]-N-(6-methyl-1H-benzimidazol-7-yl)benzamide

理论计算性质

JChem

• Acid pKa: 11.742695
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.10326574
• LogD (pH = 7.4): 2.092158
• Log P: 3.5198228
• 摩尔折射率: 103.5831 cm^3
• 极化性: 39.788372 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.07
• LOG S: -4.28
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6