ethyl 2-(4-{1-[4-methyl-6-(propan-2-yl)quinazolin-2-yl]piperidine-4-carbonyl}morpholin-3-yl)acetate

• ChemBase编号: 314955
• 分子式: C26H36N4O4
• 平均质量: 468.58844
• 单一同位素质量: 468.27365565
• SMILES: c1(nc(c2c(n1)ccc(c2)C(C)C)C)N1CCC(C(=O)N2C(CC(=O)OCC)COCC2)CC1
• Canonical SMILES: CCOC(=O)CC1COCCN1C(=O)C1CCN(CC1)c1nc(C)c2c(n1)ccc(c2)C(C)C
• InChI: InChI=1S/C26H36N4O4/c1-5-34-24(31)15-21-16-33-13-12-30(21)25(32)19-8-10-29(11-9-19)26-27-18(4)22-14-20(17(2)3)6-7-23(22)28-26/h6-7,14,17,19,21H,5,8-13,15-16H2,1-4H3
• InChIKey: PFOYHVSMYOEKQB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.30974
• LogD (pH = 7.4): 3.3600745
• Log P: 3.3607566
• 摩尔折射率: 131.0013 cm^3
• 极化性: 51.384056 Å^3
• 极化表面积: 84.86 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: 6
• 质子供体: 0
• Log P: 4.13
• LOG S: -5.87
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 4