N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]-2-[(prop-2-en-1-yl)amino]benzamide

• ChemBase编号: 444820
• 分子式: C22H27N3O
• 平均质量: 349.46928
• 单一同位素质量: 349.2154125
• SMILES: C(=O)(c1c(NCC=C)cccc1)N(CC1CN(c2ccccc2)CC1)C
• Canonical SMILES: C=CCNc1ccccc1C(=O)N(CC1CCN(C1)c1ccccc1)C
• InChI: InChI=1S/C22H27N3O/c1-3-14-23-21-12-8-7-11-20(21)22(26)24(2)16-18-13-15-25(17-18)19-9-5-4-6-10-19/h3-12,18,23H,1,13-17H2,2H3
• InChIKey: DPMDGDJGGAQFPQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.93739
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9487214
• LogD (pH = 7.4): 4.098497
• Log P: 4.1007814
• 摩尔折射率: 110.3541 cm^3
• 极化性: 40.658913 Å^3
• 极化表面积: 35.58 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: 1
• 质子供体: 1
• Log P: 3.67
• LOG S: -4.88
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 7