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

• ChemBase编号: 580530
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)CNC(=O)c1c(NCC=C)cccc1)C
• Canonical SMILES: C=CCNc1ccccc1C(=O)NCc1ccc2c(c1)n(C)c(=O)n2C
• InChI: InChI=1S/C20H22N4O2/c1-4-11-21-16-8-6-5-7-15(16)19(25)22-13-14-9-10-17-18(12-14)24(3)20(26)23(17)2/h4-10,12,21H,1,11,13H2,2-3H3,(H,22,25)
• InChIKey: PRDJUZARDXNKAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.311664
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8876588
• LogD (pH = 7.4): 2.8882184
• Log P: 2.8882256
• 摩尔折射率: 104.1708 cm^3
• 极化性: 38.12793 Å^3
• 极化表面积: 64.68 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: 3.17
• LOG S: -4.46
• 极化表面积: 68.06 Å^2
• 可自由旋转的化学键: 6