N-[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]-1-(6-methoxy-4-methylquinazolin-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 367200
• 分子式: C23H30N4O3
• 平均质量: 410.5093
• 单一同位素质量: 410.23179084
• SMILES: c1(N2C(C(=O)NCC(O)(CC=C)CC=C)CCC2)nc(c2c(n1)ccc(c2)OC)C
• Canonical SMILES: C=CCC(CNC(=O)C1CCCN1c1nc(C)c2c(n1)ccc(c2)OC)(CC=C)O
• InChI: InChI=1S/C23H30N4O3/c1-5-11-23(29,12-6-2)15-24-21(28)20-8-7-13-27(20)22-25-16(3)18-14-17(30-4)9-10-19(18)26-22/h5-6,9-10,14,20,29H,1-2,7-8,11-13,15H2,3-4H3,(H,24,28)
• InChIKey: REFHOVSDYAJJOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]-1-(6-methoxy-4-methylquinazolin-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: N-[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]-1-(6-methoxy-4-methylquinazolin-2-yl)pyrrolidine-2-carboxamide
• 别名: N-(2-allyl-2-hydroxy-4-penten-1-yl)-1-(6-methoxy-4-methyl-2-quinazolinyl)prolinamide

理论计算性质

JChem

• Acid pKa: 14.212677
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.9956899
• LogD (pH = 7.4): 3.03085
• Log P: 3.0313177
• 摩尔折射率: 118.0071 cm^3
• 极化性: 46.02073 Å^3
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.85
• LOG S: -3.4
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 8