4-{[7-methoxy-2-(thiophen-2-yl)quinolin-3-yl]methyl}morpholine-2-carboxamide

• ChemBase编号: 777648
• 分子式: C20H21N3O3S
• 平均质量: 383.46404
• 单一同位素质量: 383.13036255
• SMILES: n1c(c(cc2c1cc(cc2)OC)CN1CC(C(=O)N)OCC1)c1sccc1
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CN1CCOC(C1)C(=O)N)c1cccs1
• InChI: InChI=1S/C20H21N3O3S/c1-25-15-5-4-13-9-14(11-23-6-7-26-17(12-23)20(21)24)19(22-16(13)10-15)18-3-2-8-27-18/h2-5,8-10,17H,6-7,11-12H2,1H3,(H2,21,24)
• InChIKey: UVBDRNULUOHAHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[7-methoxy-2-(thiophen-2-yl)quinolin-3-yl]methyl}morpholine-2-carboxamide
• IUPAC传统名: 4-{[7-methoxy-2-(thiophen-2-yl)quinolin-3-yl]methyl}morpholine-2-carboxamide
• 别名: 4-{[7-methoxy-2-(2-thienyl)-3-quinolinyl]methyl}-2-morpholinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.513429
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.88961816
• LogD (pH = 7.4): 2.2466583
• Log P: 2.3893461
• 摩尔折射率: 103.3659 cm^3
• 极化性: 42.818283 Å^3
• 极化表面积: 77.68 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: 1
• Log P: 1.75
• LOG S: -3.49
• 极化表面积: 77.68 Å^2
• 可自由旋转的化学键: 5