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

• ChemBase编号: 365651
• 分子式: C25H25N5O3
• 平均质量: 443.4977
• 单一同位素质量: 443.19573969
• SMILES: c1(noc(c1)COc1c2c(cncc2)ccc1)C(=O)NCCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: O=C(c1noc(c1)COc1cccc2c1ccnc2)NCCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C25H25N5O3/c1-16-19-6-2-3-7-21(19)29-24(28-16)10-12-27-25(31)22-13-18(33-30-22)15-32-23-8-4-5-17-14-26-11-9-20(17)23/h4-5,8-9,11,13-14H,2-3,6-7,10,12,15H2,1H3,(H,27,31)
• InChIKey: UMFMQXFLMRKWBV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.175156
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.9232304
• LogD (pH = 7.4): 2.9652555
• Log P: 2.965831
• 摩尔折射率: 123.4866 cm^3
• 极化性: 47.605522 Å^3
• 极化表面积: 103.03 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.1
• LOG S: -6.85
• 极化表面积: 103.03 Å^2
• 可自由旋转的化学键: 7