3-cyano-N-[2-(dimethylamino)-2-(3-methylphenyl)ethyl]benzamide

• ChemBase编号: 531684
• 分子式: C19H21N3O
• 平均质量: 307.38954
• 单一同位素质量: 307.16846231
• SMILES: C(=O)(NCC(c1cc(ccc1)C)N(C)C)c1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)C(=O)NCC(c1cccc(c1)C)N(C)C
• InChI: InChI=1S/C19H21N3O/c1-14-6-4-8-16(10-14)18(22(2)3)13-21-19(23)17-9-5-7-15(11-17)12-20/h4-11,18H,13H2,1-3H3,(H,21,23)
• InChIKey: GKRWKMNRZLGMBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyano-N-[2-(dimethylamino)-2-(3-methylphenyl)ethyl]benzamide
• IUPAC传统名: 3-cyano-N-[2-(dimethylamino)-2-(3-methylphenyl)ethyl]benzamide
• 别名: 3-cyano-N-[2-(dimethylamino)-2-(3-methylphenyl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.423508
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.50868076
• LogD (pH = 7.4): 2.2808127
• Log P: 3.2199645
• 摩尔折射率: 93.0978 cm^3
• 极化性: 35.249615 Å^3
• 极化表面积: 56.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.83
• LOG S: -4.12
• 极化表面积: 56.13 Å^2
• 可自由旋转的化学键: 5