N-methyl-N-[3-(2-methylphenoxy)propyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide

• ChemBase编号: 787517
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: C(=O)(C(N1CCCC1)c1cnccc1)N(CCCOc1c(C)cccc1)C
• Canonical SMILES: CN(C(=O)C(c1cccnc1)N1CCCC1)CCCOc1ccccc1C
• InChI: InChI=1S/C22H29N3O2/c1-18-9-3-4-11-20(18)27-16-8-13-24(2)22(26)21(25-14-5-6-15-25)19-10-7-12-23-17-19/h3-4,7,9-12,17,21H,5-6,8,13-16H2,1-2H3
• InChIKey: NDBIUESNRLRWCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[3-(2-methylphenoxy)propyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• IUPAC传统名: N-methyl-N-[3-(2-methylphenoxy)propyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• 别名: N-methyl-N-[3-(2-methylphenoxy)propyl]-2-(3-pyridinyl)-2-(1-pyrrolidinyl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.67516816
• LogD (pH = 7.4): 2.3057604
• Log P: 2.6505475
• 摩尔折射率: 107.8891 cm^3
• 极化性: 41.88809 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.72
• LOG S: -2.9
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 8