5-{[(5-chloropyridin-3-yl)oxy]methyl}-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 524794
• 分子式: C21H22ClN5O3
• 平均质量: 427.88408
• 单一同位素质量: 427.14111727
• SMILES: c1(noc(c1)COc1cc(Cl)cnc1)C(=O)NCCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: Clc1cncc(c1)OCc1onc(c1)C(=O)NCCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C21H22ClN5O3/c1-13-17-4-2-3-5-18(17)26-20(25-13)6-7-24-21(28)19-9-16(30-27-19)12-29-15-8-14(22)10-23-11-15/h8-11H,2-7,12H2,1H3,(H,24,28)
• InChIKey: RQYRYWQIJOCONQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(5-chloropyridin-3-yl)oxy]methyl}-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-{[(5-chloropyridin-3-yl)oxy]methyl}-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-1,2-oxazole-3-carboxamide
• 别名: 5-{[(5-chloro-3-pyridinyl)oxy]methyl}-N-[2-(4-methyl-5,6,7,8-tetrahydro-2-quinazolinyl)ethyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.175154
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.5278049
• LogD (pH = 7.4): 2.5291255
• Log P: 2.529149
• 摩尔折射率: 111.8412 cm^3
• 极化性: 42.07909 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: 2.81
• LOG S: -6.31
• 极化表面积: 103.03 Å^2
• 可自由旋转的化学键: 7