N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-1-(7-methoxy-4-methylquinazolin-2-yl)piperidine-3-carboxamide

• ChemBase编号: 323074
• 分子式: C26H30N4O4
• 平均质量: 462.5408
• 单一同位素质量: 462.22670546
• SMILES: c1(nc2c(c(n1)C)ccc(c2)OC)N1CC(C(=O)NCCC2Oc3c(OC2)cccc3)CCC1
• Canonical SMILES: COc1ccc2c(c1)nc(nc2C)N1CCCC(C1)C(=O)NCCC1COc2c(O1)cccc2
• InChI: InChI=1S/C26H30N4O4/c1-17-21-10-9-19(32-2)14-22(21)29-26(28-17)30-13-5-6-18(15-30)25(31)27-12-11-20-16-33-23-7-3-4-8-24(23)34-20/h3-4,7-10,14,18,20H,5-6,11-13,15-16H2,1-2H3,(H,27,31)
• InChIKey: XMIXPBXTSXBPEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-1-(7-methoxy-4-methylquinazolin-2-yl)piperidine-3-carboxamide
• IUPAC传统名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-1-(7-methoxy-4-methylquinazolin-2-yl)piperidine-3-carboxamide
• 别名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-1-(7-methoxy-4-methyl-2-quinazolinyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.130658
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.0851393
• LogD (pH = 7.4): 3.2630925
• Log P: 3.265923
• 摩尔折射率: 128.7586 cm^3
• 极化性: 50.577225 Å^3
• 极化表面积: 85.81 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: 6
• 质子供体: 1
• Log P: 4.93
• LOG S: -6.43
• 极化表面积: 85.81 Å^2
• 可自由旋转的化学键: 5