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

• ChemBase编号: 683685
• 分子式: C17H20ClN3O
• 平均质量: 317.8132
• 单一同位素质量: 317.12948996
• SMILES: c1(c(CNC(=O)c2cc(Cl)ccc2)cccn1)N(CC)CC
• Canonical SMILES: CCN(c1ncccc1CNC(=O)c1cccc(c1)Cl)CC
• InChI: InChI=1S/C17H20ClN3O/c1-3-21(4-2)16-14(8-6-10-19-16)12-20-17(22)13-7-5-9-15(18)11-13/h5-11H,3-4,12H2,1-2H3,(H,20,22)
• InChIKey: SMPCOAXFQMBGRT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.49495
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.872717
• LogD (pH = 7.4): 3.5498097
• Log P: 3.5745249
• 摩尔折射率: 91.5329 cm^3
• 极化性: 34.064144 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: 4.02
• LOG S: -4.75
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 3