1-(6-ethoxy-4-methylquinazolin-2-yl)-N-[(3S)-2-oxoazepan-3-yl]piperidine-4-carboxamide

• ChemBase编号: 441922
• 分子式: C23H31N5O3
• 平均质量: 425.52394
• 单一同位素质量: 425.24268988
• SMILES: c1(nc(c2c(n1)ccc(c2)OCC)C)N1CCC(C(=O)N[C@@H]2C(=O)NCCCC2)CC1
• Canonical SMILES: CCOc1ccc2c(c1)c(C)nc(n2)N1CCC(CC1)C(=O)N[C@H]1CCCCNC1=O
• InChI: InChI=1S/C23H31N5O3/c1-3-31-17-7-8-19-18(14-17)15(2)25-23(27-19)28-12-9-16(10-13-28)21(29)26-20-6-4-5-11-24-22(20)30/h7-8,14,16,20H,3-6,9-13H2,1-2H3,(H,24,30)(H,26,29)/t20-/m0/s1
• InChIKey: PYYIMLCAXFSTJU-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-ethoxy-4-methylquinazolin-2-yl)-N-[(3S)-2-oxoazepan-3-yl]piperidine-4-carboxamide
• IUPAC传统名: 1-(6-ethoxy-4-methylquinazolin-2-yl)-N-[(3S)-2-oxoazepan-3-yl]piperidine-4-carboxamide
• 别名: 1-(6-ethoxy-4-methyl-2-quinazolinyl)-N-[(3S)-2-oxo-3-azepanyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.463576
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.9422998
• LogD (pH = 7.4): 1.9886541
• Log P: 1.9892826
• 摩尔折射率: 118.77 cm^3
• 极化性: 46.365402 Å^3
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.7
• LOG S: -4.83
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 3