N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-5-[(quinolin-8-yloxy)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 679668
• 分子式: C24H23N5O3
• 平均质量: 429.47112
• 单一同位素质量: 429.18008962
• SMILES: c1(noc(c1)COc1c2ncccc2ccc1)C(=O)NCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: O=C(c1noc(c1)COc1cccc2c1nccc2)NCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C24H23N5O3/c1-15-18-8-2-3-9-19(18)28-22(27-15)13-26-24(30)20-12-17(32-29-20)14-31-21-10-4-6-16-7-5-11-25-23(16)21/h4-7,10-12H,2-3,8-9,13-14H2,1H3,(H,26,30)
• InChIKey: OVFCJEGFZUIXJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-5-[(quinolin-8-yloxy)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-5-[(quinolin-8-yloxy)methyl]-1,2-oxazole-3-carboxamide
• 别名: N-[(4-methyl-5,6,7,8-tetrahydro-2-quinazolinyl)methyl]-5-[(8-quinolinyloxy)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.951045
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.1610992
• LogD (pH = 7.4): 3.1621392
• Log P: 3.1621637
• 摩尔折射率: 118.4152 cm^3
• 极化性: 45.771748 Å^3
• 极化表面积: 103.03 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.18
• LOG S: -6.46
• 极化表面积: 103.03 Å^2
• 可自由旋转的化学键: 6