N-methyl-3-phenoxy-N-[(1-phenylpyrrolidin-3-yl)methyl]propanamide

• ChemBase编号: 823778
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: N1(CC(CN(C(=O)CCOc2ccccc2)C)CC1)c1ccccc1
• Canonical SMILES: CN(C(=O)CCOc1ccccc1)CC1CCN(C1)c1ccccc1
• InChI: InChI=1S/C21H26N2O2/c1-22(21(24)13-15-25-20-10-6-3-7-11-20)16-18-12-14-23(17-18)19-8-4-2-5-9-19/h2-11,18H,12-17H2,1H3
• InChIKey: JQRIINMKDCVQKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-phenoxy-N-[(1-phenylpyrrolidin-3-yl)methyl]propanamide
• IUPAC传统名: N-methyl-3-phenoxy-N-[(1-phenylpyrrolidin-3-yl)methyl]propanamide
• 别名: N-methyl-3-phenoxy-N-[(1-phenyl-3-pyrrolidinyl)methyl]propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9949772
• LogD (pH = 7.4): 3.144218
• Log P: 3.1464953
• 摩尔折射率: 100.9886 cm^3
• 极化性: 38.80238 Å^3
• 极化表面积: 32.78 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: 2
• 质子供体: 0
• Log P: 2.98
• LOG S: -4.21
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7