ethyl 2-{4-[1-(6-ethoxy-4-methylquinazolin-2-yl)piperidin-4-yl]morpholin-3-yl}acetate

• ChemBase编号: 403669
• 分子式: C24H34N4O4
• 平均质量: 442.55116
• 单一同位素质量: 442.25800559
• SMILES: c1(nc(c2c(n1)ccc(c2)OCC)C)N1CCC(N2C(CC(=O)OCC)COCC2)CC1
• Canonical SMILES: CCOC(=O)CC1COCCN1C1CCN(CC1)c1nc(C)c2c(n1)ccc(c2)OCC
• InChI: InChI=1S/C24H34N4O4/c1-4-31-20-6-7-22-21(15-20)17(3)25-24(26-22)27-10-8-18(9-11-27)28-12-13-30-16-19(28)14-23(29)32-5-2/h6-7,15,18-19H,4-5,8-14,16H2,1-3H3
• InChIKey: KMFNYPKJAQSOTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{4-[1-(6-ethoxy-4-methylquinazolin-2-yl)piperidin-4-yl]morpholin-3-yl}acetate
• IUPAC传统名: ethyl 2-{4-[1-(6-ethoxy-4-methylquinazolin-2-yl)piperidin-4-yl]morpholin-3-yl}acetate
• 别名: ethyl {4-[1-(6-ethoxy-4-methyl-2-quinazolinyl)-4-piperidinyl]-3-morpholinyl}acetate

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.0379553
• LogD (pH = 7.4): 2.466978
• Log P: 2.62817
• 摩尔折射率: 123.4759 cm^3
• 极化性: 48.77171 Å^3
• 极化表面积: 77.02 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.11
• LOG S: -4.78
• 极化表面积: 77.02 Å^2
• 可自由旋转的化学键: 4