N-(2,4-dimethoxyphenyl)-3-[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]propanamide

• ChemBase编号: 714858
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: c1(C2N(CCC(=O)Nc3c(cc(cc3)OC)OC)CCC2)c(onc1C)C
• Canonical SMILES: COc1ccc(c(c1)OC)NC(=O)CCN1CCCC1c1c(C)noc1C
• InChI: InChI=1S/C20H27N3O4/c1-13-20(14(2)27-22-13)17-6-5-10-23(17)11-9-19(24)21-16-8-7-15(25-3)12-18(16)26-4/h7-8,12,17H,5-6,9-11H2,1-4H3,(H,21,24)
• InChIKey: DRIDQFHYGUTNFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,4-dimethoxyphenyl)-3-[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]propanamide
• IUPAC传统名: N-(2,4-dimethoxyphenyl)-3-[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]propanamide
• 别名: N-(2,4-dimethoxyphenyl)-3-[2-(3,5-dimethylisoxazol-4-yl)pyrrolidin-1-yl]propanamide

理论计算性质

JChem

• Acid pKa: 12.765692
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1173872
• LogD (pH = 7.4): 0.5872577
• Log P: 1.9096395
• 摩尔折射率: 104.9828 cm^3
• 极化性: 39.37053 Å^3
• 极化表面积: 76.83 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: 6
• 质子供体: 1
• Log P: 1.63
• LOG S: -3.31
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 7