N-methyl-N-[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]-2-[(prop-2-en-1-yl)amino]benzamide

• ChemBase编号: 637007
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: C(=O)(c1c(NCC=C)cccc1)N(Cc1nc2c([nH]1)ccc(c2)C)C
• Canonical SMILES: C=CCNc1ccccc1C(=O)N(Cc1nc2c([nH]1)ccc(c2)C)C
• InChI: InChI=1S/C20H22N4O/c1-4-11-21-16-8-6-5-7-15(16)20(25)24(3)13-19-22-17-10-9-14(2)12-18(17)23-19/h4-10,12,21H,1,11,13H2,2-3H3,(H,22,23)
• InChIKey: MWLVLTOBKYGUGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]-2-[(prop-2-en-1-yl)amino]benzamide
• IUPAC传统名: N-methyl-N-[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]-2-(prop-2-en-1-ylamino)benzamide
• 别名: 2-(allylamino)-N-methyl-N-[(5-methyl-1H-benzimidazol-2-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 11.739455
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.4501555
• LogD (pH = 7.4): 3.717668
• Log P: 3.7225854
• 摩尔折射率: 102.1776 cm^3
• 极化性: 38.966164 Å^3
• 极化表面积: 61.02 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: 2
• Log P: 3.54
• LOG S: -4.66
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6