N-[2-(3-methoxyphenyl)ethyl]-1-(4-methylquinazolin-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 581359
• 分子式: C23H26N4O2
• 平均质量: 390.47814
• 单一同位素质量: 390.20557609
• SMILES: c1(N2C(C(=O)NCCc3cc(OC)ccc3)CCC2)nc(c2c(n1)cccc2)C
• Canonical SMILES: COc1cccc(c1)CCNC(=O)C1CCCN1c1nc(C)c2c(n1)cccc2
• InChI: InChI=1S/C23H26N4O2/c1-16-19-9-3-4-10-20(19)26-23(25-16)27-14-6-11-21(27)22(28)24-13-12-17-7-5-8-18(15-17)29-2/h3-5,7-10,15,21H,6,11-14H2,1-2H3,(H,24,28)
• InChIKey: ZGRZENXCSBHIGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-methoxyphenyl)ethyl]-1-(4-methylquinazolin-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: N-[2-(3-methoxyphenyl)ethyl]-1-(4-methylquinazolin-2-yl)pyrrolidine-2-carboxamide
• 别名: N-[2-(3-methoxyphenyl)ethyl]-1-(4-methyl-2-quinazolinyl)prolinamide

理论计算性质

JChem

• Acid pKa: 15.257244
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.679643
• LogD (pH = 7.4): 3.710784
• Log P: 3.7111962
• 摩尔折射率: 113.6872 cm^3
• 极化性: 44.439537 Å^3
• 极化表面积: 67.35 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: 4
• 质子供体: 1
• Log P: 3.95
• LOG S: -5.8
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5