N-[(2-{methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}-7-(methylsulfanyl)quinolin-3-yl)methyl]-N-(oxolan-2-ylmethyl)furan-2-carboxamide

• ChemBase编号: 454871
• 分子式: C27H30N4O3S2
• 平均质量: 522.6821
• 单一同位素质量: 522.17593284
• SMILES: c1(c(nc2c(c1)ccc(c2)SC)N(Cc1nc(sc1)C)C)CN(C(=O)c1occc1)CC1OCCC1
• Canonical SMILES: CSc1ccc2c(c1)nc(c(c2)CN(C(=O)c1ccco1)CC1CCCO1)N(Cc1csc(n1)C)C
• InChI: InChI=1S/C27H30N4O3S2/c1-18-28-21(17-36-18)15-30(2)26-20(12-19-8-9-23(35-3)13-24(19)29-26)14-31(16-22-6-4-10-33-22)27(32)25-7-5-11-34-25/h5,7-9,11-13,17,22H,4,6,10,14-16H2,1-3H3
• InChIKey: JGMZGHXWQVPHGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-{methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}-7-(methylsulfanyl)quinolin-3-yl)methyl]-N-(oxolan-2-ylmethyl)furan-2-carboxamide
• IUPAC传统名: N-[(2-{methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}-7-(methylsulfanyl)quinolin-3-yl)methyl]-N-(oxolan-2-ylmethyl)furan-2-carboxamide
• 别名: N-{[2-{methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}-7-(methylthio)-3-quinolinyl]methyl}-N-(tetrahydro-2-furanylmethyl)-2-furamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.4152794
• LogD (pH = 7.4): 4.54872
• Log P: 4.5507226
• 摩尔折射率: 145.3498 cm^3
• 极化性: 56.077274 Å^3
• 极化表面积: 71.7 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: 5
• 质子供体: 0
• Log P: 4.87
• LOG S: -5.1
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 8