N-[(2-chlorophenyl)methyl]-N-(prop-2-en-1-yl)-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide

• ChemBase编号: 678579
• 分子式: C21H24ClN3O
• 平均质量: 369.88776
• 单一同位素质量: 369.16079008
• SMILES: C(=O)(C(N1CCCC1)c1cnccc1)N(Cc1c(Cl)cccc1)CC=C
• Canonical SMILES: C=CCN(C(=O)C(c1cccnc1)N1CCCC1)Cc1ccccc1Cl
• InChI: InChI=1S/C21H24ClN3O/c1-2-12-25(16-18-8-3-4-10-19(18)22)21(26)20(24-13-5-6-14-24)17-9-7-11-23-15-17/h2-4,7-11,15,20H,1,5-6,12-14,16H2
• InChIKey: AUYOBUPIMWIWCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chlorophenyl)methyl]-N-(prop-2-en-1-yl)-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• IUPAC传统名: N-[(2-chlorophenyl)methyl]-N-(prop-2-en-1-yl)-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• 别名: N-allyl-N-(2-chlorobenzyl)-2-pyridin-3-yl-2-pyrrolidin-1-ylacetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6123031
• LogD (pH = 7.4): 3.1993375
• Log P: 3.4928844
• 摩尔折射率: 106.0104 cm^3
• 极化性: 41.06261 Å^3
• 极化表面积: 36.44 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: 0
• Log P: 3.79
• LOG S: -3.84
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 7