N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-methyl-N-{[7-(methylsulfanyl)-2-(morpholin-4-yl)quinolin-3-yl]methyl}-1,3-thiazole-4-carboxamide

• ChemBase编号: 583336
• 分子式: C29H30N4O4S2
• 平均质量: 562.7029
• 单一同位素质量: 562.17084746
• SMILES: c1(nc(sc1)C)C(=O)N(Cc1c(nc2c(c1)ccc(c2)SC)N1CCOCC1)CC1Oc2c(OC1)cccc2
• Canonical SMILES: CSc1ccc2c(c1)nc(c(c2)CN(C(=O)c1csc(n1)C)CC1COc2c(O1)cccc2)N1CCOCC1
• InChI: InChI=1S/C29H30N4O4S2/c1-19-30-25(18-39-19)29(34)33(16-22-17-36-26-5-3-4-6-27(26)37-22)15-21-13-20-7-8-23(38-2)14-24(20)31-28(21)32-9-11-35-12-10-32/h3-8,13-14,18,22H,9-12,15-17H2,1-2H3
• InChIKey: QNTKAUAUZSSMLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-methyl-N-{[7-(methylsulfanyl)-2-(morpholin-4-yl)quinolin-3-yl]methyl}-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-methyl-N-{[7-(methylsulfanyl)-2-(morpholin-4-yl)quinolin-3-yl]methyl}-1,3-thiazole-4-carboxamide
• 别名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-methyl-N-{[7-(methylthio)-2-(4-morpholinyl)-3-quinolinyl]methyl}-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 4.6777678
• LogD (pH = 7.4): 4.805997
• Log P: 4.8079123
• 摩尔折射率: 154.0329 cm^3
• 极化性: 59.852085 Å^3
• 极化表面积: 77.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 5.23
• LOG S: -6.02
• 极化表面积: 77.02 Å^2
• 可自由旋转的化学键: 6