N-ethyl-2-methyl-N-(2-methylprop-2-en-1-yl)-3-[(pyridin-2-ylmethyl)amino]benzamide

• ChemBase编号: 477094
• 分子式: C20H25N3O
• 平均质量: 323.432
• 单一同位素质量: 323.19976244
• SMILES: C(=O)(c1c(c(NCc2ncccc2)ccc1)C)N(CC(=C)C)CC
• Canonical SMILES: CCN(C(=O)c1cccc(c1C)NCc1ccccn1)CC(=C)C
• InChI: InChI=1S/C20H25N3O/c1-5-23(14-15(2)3)20(24)18-10-8-11-19(16(18)4)22-13-17-9-6-7-12-21-17/h6-12,22H,2,5,13-14H2,1,3-4H3
• InChIKey: GKICUAURZMPFJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-methyl-N-(2-methylprop-2-en-1-yl)-3-[(pyridin-2-ylmethyl)amino]benzamide
• IUPAC传统名: N-ethyl-2-methyl-N-(2-methylprop-2-en-1-yl)-3-[(pyridin-2-ylmethyl)amino]benzamide
• 别名: N-ethyl-2-methyl-N-(2-methylprop-2-en-1-yl)-3-[(pyridin-2-ylmethyl)amino]benzamide

理论计算性质

JChem

• Acid pKa: 18.738207
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1613374
• LogD (pH = 7.4): 3.1769266
• Log P: 3.1771295
• 摩尔折射率: 100.2916 cm^3
• 极化性: 37.420017 Å^3
• 极化表面积: 45.23 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: 2
• 质子供体: 1
• Log P: 2.81
• LOG S: -2.66
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 7