3-(3-chloro-1,2-oxazol-5-yl)-N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]propanamide

• ChemBase编号: 632801
• 分子式: C18H22ClN3O2
• 平均质量: 347.83918
• 单一同位素质量: 347.14005464
• SMILES: N1(CC(CN(C(=O)CCc2cc(no2)Cl)C)CC1)c1ccccc1
• Canonical SMILES: O=C(N(CC1CCN(C1)c1ccccc1)C)CCc1onc(c1)Cl
• InChI: InChI=1S/C18H22ClN3O2/c1-21(18(23)8-7-16-11-17(19)20-24-16)12-14-9-10-22(13-14)15-5-3-2-4-6-15/h2-6,11,14H,7-10,12-13H2,1H3
• InChIKey: AZYQAHCTSAWDPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chloro-1,2-oxazol-5-yl)-N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]propanamide
• IUPAC传统名: 3-(3-chloro-1,2-oxazol-5-yl)-N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]propanamide
• 别名: 3-(3-chloro-5-isoxazolyl)-N-methyl-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): 2.4728303
• LogD (pH = 7.4): 2.622071
• Log P: 2.6243484
• 摩尔折射率: 96.9896 cm^3
• 极化性: 36.076187 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.74
• LOG S: -3.22
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 6