N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-{[5,8-dimethoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-2-methyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 600893
• 分子式: C30H32N4O6S
• 平均质量: 576.66328
• 单一同位素质量: 576.20425576
• SMILES: c1(nc(sc1)C)C(=O)N(Cc1c(nc2c(c1)c(ccc2OC)OC)N1CCOCC1)CC1Oc2c(OC1)cccc2
• Canonical SMILES: COc1ccc(c2c1cc(CN(C(=O)c1csc(n1)C)CC1COc3c(O1)cccc3)c(n2)N1CCOCC1)OC
• InChI: InChI=1S/C30H32N4O6S/c1-19-31-23(18-41-19)30(35)34(16-21-17-39-25-6-4-5-7-26(25)40-21)15-20-14-22-24(36-2)8-9-27(37-3)28(22)32-29(20)33-10-12-38-13-11-33/h4-9,14,18,21H,10-13,15-17H2,1-3H3
• InChIKey: KXUJSACXPODVIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-{[5,8-dimethoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-2-methyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-{[5,8-dimethoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-2-methyl-1,3-thiazole-4-carboxamide
• 别名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-{[5,8-dimethoxy-2-(4-morpholinyl)-3-quinolinyl]methyl}-2-methyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 9
• 质子供体: 0
• LogD (pH = 5.5): 3.8428159
• LogD (pH = 7.4): 3.8640747
• Log P: 3.8643527
• 摩尔折射率: 154.2004 cm^3
• 极化性: 60.033978 Å^3
• 极化表面积: 95.48 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 5.25
• LOG S: -5.08
• 极化表面积: 95.48 Å^2
• 可自由旋转的化学键: 6