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

• ChemBase编号: 381973
• 分子式: C30H31N3O4S2
• 平均质量: 561.71484
• 单一同位素质量: 561.17559849
• SMILES: c1(c(CN(C(=O)Cc2cscc2)CC2Oc3c(OC2)cccc3)cc2c(n1)cc(SC)cc2)N1CCOCC1
• Canonical SMILES: CSc1ccc2c(c1)nc(c(c2)CN(C(=O)Cc1cscc1)CC1COc2c(O1)cccc2)N1CCOCC1
• InChI: InChI=1S/C30H31N3O4S2/c1-38-25-7-6-22-15-23(30(31-26(22)16-25)32-9-11-35-12-10-32)17-33(29(34)14-21-8-13-39-20-21)18-24-19-36-27-4-2-3-5-28(27)37-24/h2-8,13,15-16,20,24H,9-12,14,17-19H2,1H3
• InChIKey: IUYQILFGVIWZJX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 5.2706494
• LogD (pH = 7.4): 5.3988957
• Log P: 5.4008117
• 摩尔折射率: 155.913 cm^3
• 极化性: 61.00335 Å^3
• 极化表面积: 64.13 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: 5
• 质子供体: 0
• Log P: 5.58
• LOG S: -7.14
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 7