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

• ChemBase编号: 340802
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: c1(N2C(C(=O)NCCC3=CCCCC3)CCC2)nc(c2c(n1)cccc2)C
• Canonical SMILES: O=C(C1CCCN1c1nc(C)c2c(n1)cccc2)NCCC1=CCCCC1
• InChI: InChI=1S/C22H28N4O/c1-16-18-10-5-6-11-19(18)25-22(24-16)26-15-7-12-20(26)21(27)23-14-13-17-8-3-2-4-9-17/h5-6,8,10-11,20H,2-4,7,9,12-15H2,1H3,(H,23,27)
• InChIKey: KLXSUOHUVJIQRP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.496139
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8994987
• LogD (pH = 7.4): 3.9306397
• Log P: 3.9310517
• 摩尔折射率: 109.1294 cm^3
• 极化性: 42.417927 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.63
• LOG S: -6.3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5