N-[4-(2-methoxyphenoxy)phenyl]-2-propylpyrrolidine-1-carboxamide

• ChemBase编号: 406738
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: C(=O)(N1C(CCC1)CCC)Nc1ccc(Oc2c(OC)cccc2)cc1
• Canonical SMILES: CCCC1CCCN1C(=O)Nc1ccc(cc1)Oc1ccccc1OC
• InChI: InChI=1S/C21H26N2O3/c1-3-7-17-8-6-15-23(17)21(24)22-16-11-13-18(14-12-16)26-20-10-5-4-9-19(20)25-2/h4-5,9-14,17H,3,6-8,15H2,1-2H3,(H,22,24)
• InChIKey: VAZPWEKNUUYTJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(2-methoxyphenoxy)phenyl]-2-propylpyrrolidine-1-carboxamide
• IUPAC传统名: N-[4-(2-methoxyphenoxy)phenyl]-2-propylpyrrolidine-1-carboxamide
• 别名: N-[4-(2-methoxyphenoxy)phenyl]-2-propylpyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.849893
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.4568424
• LogD (pH = 7.4): 4.456842
• Log P: 4.4568424
• 摩尔折射率: 103.1799 cm^3
• 极化性: 39.507282 Å^3
• 极化表面积: 50.8 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: 1
• Log P: 3.23
• LOG S: -4.54
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6