N-{[5,8-dimethoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-2-(2-methyl-1,3-thiazol-4-yl)acetamide

• ChemBase编号: 759057
• 分子式: C27H30N4O5S
• 平均质量: 522.6159
• 单一同位素质量: 522.19369108
• SMILES: c1(c(nc2c(c1)c(ccc2OC)OC)N1CCOCC1)CN(C(=O)Cc1nc(sc1)C)Cc1occc1
• Canonical SMILES: COc1ccc(c2c1cc(CN(C(=O)Cc1csc(n1)C)Cc1ccco1)c(n2)N1CCOCC1)OC
• InChI: InChI=1S/C27H30N4O5S/c1-18-28-20(17-37-18)14-25(32)31(16-21-5-4-10-36-21)15-19-13-22-23(33-2)6-7-24(34-3)26(22)29-27(19)30-8-11-35-12-9-30/h4-7,10,13,17H,8-9,11-12,14-16H2,1-3H3
• InChIKey: IORNIWFCNLYOFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5,8-dimethoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-2-(2-methyl-1,3-thiazol-4-yl)acetamide
• IUPAC传统名: N-{[5,8-dimethoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-2-(2-methyl-1,3-thiazol-4-yl)acetamide
• 别名: N-{[5,8-dimethoxy-2-(4-morpholinyl)-3-quinolinyl]methyl}-N-(2-furylmethyl)-2-(2-methyl-1,3-thiazol-4-yl)acetamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.2317264
• LogD (pH = 7.4): 3.2543223
• Log P: 3.2546175
• 摩尔折射率: 140.5387 cm^3
• 极化性: 54.623203 Å^3
• 极化表面积: 90.16 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.35
• LOG S: -4.46
• 极化表面积: 90.16 Å^2
• 可自由旋转的化学键: 7