N-{[7-(methylsulfanyl)-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)-2H-1,3-benzodioxole-5-carboxamide

• ChemBase编号: 582889
• 分子式: C28H31N3O4S
• 平均质量: 505.62844
• 单一同位素质量: 505.20352749
• SMILES: c1(c(CN(C(=O)c2cc3c(OCO3)cc2)CC2OCCC2)cc2c(n1)cc(SC)cc2)N1CCCC1
• Canonical SMILES: CSc1ccc2c(c1)nc(c(c2)CN(C(=O)c1ccc2c(c1)OCO2)CC1CCCO1)N1CCCC1
• InChI: InChI=1S/C28H31N3O4S/c1-36-23-8-6-19-13-21(27(29-24(19)15-23)30-10-2-3-11-30)16-31(17-22-5-4-12-33-22)28(32)20-7-9-25-26(14-20)35-18-34-25/h6-9,13-15,22H,2-5,10-12,16-18H2,1H3
• InChIKey: ZZWZHZAUHRKNMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(methylsulfanyl)-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-{[7-(methylsulfanyl)-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-{[7-(methylthio)-2-(1-pyrrolidinyl)-3-quinolinyl]methyl}-N-(tetrahydro-2-furanylmethyl)-1,3-benzodioxole-5-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.7892466
• LogD (pH = 7.4): 4.9295754
• Log P: 4.9317045
• 摩尔折射率: 142.5273 cm^3
• 极化性: 55.493587 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: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.51
• LOG S: -5.56
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 6