3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]propanamide

• ChemBase编号: 357394
• 分子式: C17H20N2O4S
• 平均质量: 348.4167
• 单一同位素质量: 348.11437813
• SMILES: c1(nocc1)C(N(C(=O)CCSc1cc2c(OCCO2)cc1)C)C
• Canonical SMILES: O=C(N(C(c1nocc1)C)C)CCSc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C17H20N2O4S/c1-12(14-5-7-23-18-14)19(2)17(20)6-10-24-13-3-4-15-16(11-13)22-9-8-21-15/h3-5,7,11-12H,6,8-10H2,1-2H3
• InChIKey: ULCMMIPJDLRBRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]propanamide
• IUPAC传统名: 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]propanamide
• 别名: 3-(2,3-dihydro-1,4-benzodioxin-6-ylthio)-N-(1-isoxazol-3-ylethyl)-N-methylpropanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1054776
• LogD (pH = 7.4): 2.1054778
• Log P: 2.1054778
• 摩尔折射率: 92.2494 cm^3
• 极化性: 35.54992 Å^3
• 极化表面积: 64.8 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: 5
• 质子供体: 0
• Log P: 1.97
• LOG S: -3.42
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 6