N-(2H-1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-2-[(prop-2-en-1-yl)amino]benzamide

• ChemBase编号: 781029
• 分子式: C21H22N2O3
• 平均质量: 350.41098
• 单一同位素质量: 350.16304257
• SMILES: C(=O)(N(C1CC1)Cc1cc2c(OCO2)cc1)c1c(NCC=C)cccc1
• Canonical SMILES: C=CCNc1ccccc1C(=O)N(C1CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H22N2O3/c1-2-11-22-18-6-4-3-5-17(18)21(24)23(16-8-9-16)13-15-7-10-19-20(12-15)26-14-25-19/h2-7,10,12,16,22H,1,8-9,11,13-14H2
• InChIKey: KRFGQKNFJRJGRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-2-[(prop-2-en-1-yl)amino]benzamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-2-(prop-2-en-1-ylamino)benzamide
• 别名: 2-(allylamino)-N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopropylbenzamide

理论计算性质

JChem

• Acid pKa: 17.920584
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9380047
• LogD (pH = 7.4): 3.9385307
• Log P: 3.9385374
• 摩尔折射率: 101.877 cm^3
• 极化性: 38.274017 Å^3
• 极化表面积: 50.8 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: 3
• 质子供体: 1
• Log P: 3.54
• LOG S: -4.78
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7