N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide

• ChemBase编号: 505345
• 分子式: C18H21N3O4S
• 平均质量: 375.44204
• 单一同位素质量: 375.12527717
• SMILES: n1c(onc1CNC(=O)CCSc1cc2c(OCCO2)cc1)C1CCC1
• Canonical SMILES: O=C(NCc1noc(n1)C1CCC1)CCSc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C18H21N3O4S/c22-17(19-11-16-20-18(25-21-16)12-2-1-3-12)6-9-26-13-4-5-14-15(10-13)24-8-7-23-14/h4-5,10,12H,1-3,6-9,11H2,(H,19,22)
• InChIKey: BMOQMKOBSJOZMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide
• IUPAC传统名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide
• 别名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylthio)propanamide

理论计算性质

JChem

• Acid pKa: 12.435038
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.469096
• LogD (pH = 7.4): 2.4690924
• Log P: 2.469096
• 摩尔折射率: 98.5067 cm^3
• 极化性: 37.581776 Å^3
• 极化表面积: 86.48 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: 6
• 质子供体: 1
• Log P: 2.1
• LOG S: -3.73
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 7