N-[3-hydroxy-3-(prop-2-en-1-yl)hex-5-en-2-yl]-1-(6-methoxy-4-methylquinazolin-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 356137
• 分子式: C24H32N4O3
• 平均质量: 424.53588
• 单一同位素质量: 424.2474409
• SMILES: c1(N2C(C(=O)NC(C(O)(CC=C)CC=C)C)CCC2)nc(c2c(n1)ccc(c2)OC)C
• Canonical SMILES: C=CCC(C(NC(=O)C1CCCN1c1nc(C)c2c(n1)ccc(c2)OC)C)(CC=C)O
• InChI: InChI=1S/C24H32N4O3/c1-6-12-24(30,13-7-2)17(4)26-22(29)21-9-8-14-28(21)23-25-16(3)19-15-18(31-5)10-11-20(19)27-23/h6-7,10-11,15,17,21,30H,1-2,8-9,12-14H2,3-5H3,(H,26,29)
• InChIKey: HJEAZVOAINABIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-hydroxy-3-(prop-2-en-1-yl)hex-5-en-2-yl]-1-(6-methoxy-4-methylquinazolin-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: N-[3-hydroxy-3-(prop-2-en-1-yl)hex-5-en-2-yl]-1-(6-methoxy-4-methylquinazolin-2-yl)pyrrolidine-2-carboxamide
• 别名: N-(2-allyl-2-hydroxy-1-methyl-4-penten-1-yl)-1-(6-methoxy-4-methyl-2-quinazolinyl)prolinamide

理论计算性质

JChem

• Acid pKa: 13.637174
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.412265
• LogD (pH = 7.4): 3.447425
• Log P: 3.4478927
• 摩尔折射率: 122.4259 cm^3
• 极化性: 47.863644 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: 4.16
• LOG S: -5.12
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 8