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

• ChemBase编号: 505930
• 分子式: C24H23N5O3
• 平均质量: 429.47112
• 单一同位素质量: 429.18008962
• SMILES: c1(noc(c1)COc1c2c(cncc2)ccc1)C(=O)NCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: O=C(c1noc(c1)COc1cccc2c1ccnc2)NCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C24H23N5O3/c1-15-18-6-2-3-7-20(18)28-23(27-15)13-26-24(30)21-11-17(32-29-21)14-31-22-8-4-5-16-12-25-10-9-19(16)22/h4-5,8-12H,2-3,6-7,13-14H2,1H3,(H,26,30)
• InChIKey: HJWKEHPGEPKAIP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.951048
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.7326558
• LogD (pH = 7.4): 2.7744732
• Log P: 2.7750506
• 摩尔折射率: 118.7872 cm^3
• 极化性: 45.764626 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: 2.97
• LOG S: -6.28
• 极化表面积: 103.03 Å^2
• 可自由旋转的化学键: 6