2-chloro-N-{[2-(diethylamino)pyridin-3-yl]methyl}-3-methylbenzamide

• ChemBase编号: 537088
• 分子式: C18H22ClN3O
• 平均质量: 331.83978
• 单一同位素质量: 331.14514002
• SMILES: c1(C(=O)NCc2c(nccc2)N(CC)CC)c(c(ccc1)C)Cl
• Canonical SMILES: CCN(c1ncccc1CNC(=O)c1cccc(c1Cl)C)CC
• InChI: InChI=1S/C18H22ClN3O/c1-4-22(5-2)17-14(9-7-11-20-17)12-21-18(23)15-10-6-8-13(3)16(15)19/h6-11H,4-5,12H2,1-3H3,(H,21,23)
• InChIKey: QLWJEAUKDHKQKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-{[2-(diethylamino)pyridin-3-yl]methyl}-3-methylbenzamide
• IUPAC传统名: 2-chloro-N-{[2-(diethylamino)pyridin-3-yl]methyl}-3-methylbenzamide
• 别名: 2-chloro-N-{[2-(diethylamino)pyridin-3-yl]methyl}-3-methylbenzamide

理论计算性质

JChem

• Acid pKa: 13.620715
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3861384
• LogD (pH = 7.4): 4.063231
• Log P: 4.0879464
• 摩尔折射率: 96.5741 cm^3
• 极化性: 35.84389 Å^3
• 极化表面积: 45.23 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: 2
• 质子供体: 1
• Log P: 3.83
• LOG S: -4.89
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6