3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(quinolin-3-ylmethyl)propanamide

• ChemBase编号: 494777
• 分子式: C21H20N2O3S
• 平均质量: 380.4601
• 单一同位素质量: 380.11946351
• SMILES: n1c2c(cc(c1)CNC(=O)CCSc1cc3c(OCCO3)cc1)cccc2
• Canonical SMILES: O=C(NCc1cnc2c(c1)cccc2)CCSc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C21H20N2O3S/c24-21(23-14-15-11-16-3-1-2-4-18(16)22-13-15)7-10-27-17-5-6-19-20(12-17)26-9-8-25-19/h1-6,11-13H,7-10,14H2,(H,23,24)
• InChIKey: IIRRJJZBLVCEOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(quinolin-3-ylmethyl)propanamide
• IUPAC传统名: 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(quinolin-3-ylmethyl)propanamide
• 别名: 3-(2,3-dihydro-1,4-benzodioxin-6-ylthio)-N-(quinolin-3-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.053206
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0052745
• LogD (pH = 7.4): 3.0244246
• Log P: 3.024675
• 摩尔折射率: 105.8603 cm^3
• 极化性: 42.462482 Å^3
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.36
• LOG S: -4.84
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 6