N-ethyl-1-(7-methoxy-4-methylquinazolin-2-yl)-N-(oxolan-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 342640
• 分子式: C23H32N4O3
• 平均质量: 412.52518
• 单一同位素质量: 412.2474409
• SMILES: c1(nc2c(c(n1)C)ccc(c2)OC)N1CC(C(=O)N(CC2OCCC2)CC)CCC1
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)c1nc(C)c2c(n1)cc(cc2)OC)CC1CCCO1
• InChI: InChI=1S/C23H32N4O3/c1-4-26(15-19-8-6-12-30-19)22(28)17-7-5-11-27(14-17)23-24-16(2)20-10-9-18(29-3)13-21(20)25-23/h9-10,13,17,19H,4-8,11-12,14-15H2,1-3H3
• InChIKey: REOIBOGOHLJUDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-1-(7-methoxy-4-methylquinazolin-2-yl)-N-(oxolan-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: N-ethyl-1-(7-methoxy-4-methylquinazolin-2-yl)-N-(oxolan-2-ylmethyl)piperidine-3-carboxamide
• 别名: N-ethyl-1-(7-methoxy-4-methyl-2-quinazolinyl)-N-(tetrahydro-2-furanylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.6496322
• LogD (pH = 7.4): 2.8275852
• Log P: 2.830416
• 摩尔折射率: 117.0766 cm^3
• 极化性: 45.84484 Å^3
• 极化表面积: 67.79 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: 5
• 质子供体: 0
• Log P: 4.41
• LOG S: -4.35
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 4