1-(4-methylquinazolin-2-yl)-N-[(4-phenyloxan-4-yl)methyl]pyrrolidine-2-carboxamide

• ChemBase编号: 727227
• 分子式: C26H30N4O2
• 平均质量: 430.542
• 单一同位素质量: 430.23687622
• SMILES: c1(N2C(C(=O)NCC3(c4ccccc4)CCOCC3)CCC2)nc(c2c(n1)cccc2)C
• Canonical SMILES: O=C(C1CCCN1c1nc(C)c2c(n1)cccc2)NCC1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C26H30N4O2/c1-19-21-10-5-6-11-22(21)29-25(28-19)30-15-7-12-23(30)24(31)27-18-26(13-16-32-17-14-26)20-8-3-2-4-9-20/h2-6,8-11,23H,7,12-18H2,1H3,(H,27,31)
• InChIKey: QYDWJKOHDBTILD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.3758335
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.7577717
• LogD (pH = 7.4): 3.7889125
• Log P: 3.7893248
• 摩尔折射率: 125.643 cm^3
• 极化性: 49.255215 Å^3
• 极化表面积: 67.35 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: 4
• 质子供体: 1
• Log P: 3.75
• LOG S: -6.24
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5