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

• ChemBase编号: 547215
• 分子式: C27H31N3O4S
• 平均质量: 493.61774
• 单一同位素质量: 493.20352749
• SMILES: c1(c(CN(C(=O)CC)CC2Oc3c(OC2)cccc3)cc2c(n1)cc(SC)cc2)N1CCOCC1
• Canonical SMILES: CCC(=O)N(Cc1cc2ccc(cc2nc1N1CCOCC1)SC)CC1COc2c(O1)cccc2
• InChI: InChI=1S/C27H31N3O4S/c1-3-26(31)30(17-21-18-33-24-6-4-5-7-25(24)34-21)16-20-14-19-8-9-22(35-2)15-23(19)28-27(20)29-10-12-32-13-11-29/h4-9,14-15,21H,3,10-13,16-18H2,1-2H3
• InChIKey: JEZRNXLYFCNUPB-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}propanamide
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-{[7-(methylsulfanyl)-2-(morpholin-4-yl)quinolin-3-yl]methyl}propanamide
• 别名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-{[7-(methylthio)-2-(4-morpholinyl)-3-quinolinyl]methyl}propanamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.356403
• LogD (pH = 7.4): 4.48465
• Log P: 4.486566
• 摩尔折射率: 138.7122 cm^3
• 极化性: 54.604156 Å^3
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.9
• LOG S: -3.8
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 5