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

• ChemBase编号: 633596
• 分子式: C22H23ClN4O
• 平均质量: 394.89722
• 单一同位素质量: 394.15603906
• SMILES: c1(N2C(C(=O)NC(c3c(Cl)cccc3)C)CCC2)nc(c2c(n1)cccc2)C
• Canonical SMILES: O=C(C1CCCN1c1nc(C)c2c(n1)cccc2)NC(c1ccccc1Cl)C
• InChI: InChI=1S/C22H23ClN4O/c1-14(16-8-3-5-10-18(16)23)24-21(28)20-12-7-13-27(20)22-25-15(2)17-9-4-6-11-19(17)26-22/h3-6,8-11,14,20H,7,12-13H2,1-2H3,(H,24,28)
• InChIKey: VXMSWTQPOXEWEC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.346491
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.569273
• LogD (pH = 7.4): 4.6004133
• Log P: 4.600826
• 摩尔折射率: 111.6926 cm^3
• 极化性: 43.77697 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.84
• LOG S: -6.58
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4