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

• ChemBase编号: 744887
• 分子式: C20H21N3O
• 平均质量: 319.40024
• 单一同位素质量: 319.16846231
• SMILES: C(=O)(c1c(c(NCc2cnccc2)ccc1)C)N(CC#C)CC=C
• Canonical SMILES: C=CCN(C(=O)c1cccc(c1C)NCc1cccnc1)CC#C
• InChI: InChI=1S/C20H21N3O/c1-4-12-23(13-5-2)20(24)18-9-6-10-19(16(18)3)22-15-17-8-7-11-21-14-17/h1,5-11,14,22H,2,12-13,15H2,3H3
• InChIKey: FJDPZTCCOMNFES-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6493173
• LogD (pH = 7.4): 2.7225335
• Log P: 2.7235713
• 摩尔折射率: 99.3634 cm^3
• 极化性: 36.31718 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: 2.48
• LOG S: -2.35
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 8