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

• ChemBase编号: 336604
• 分子式: C16H21N3O4S
• 平均质量: 351.42064
• 单一同位素质量: 351.12527717
• SMILES: C1(=O)N(CCNC(=O)CCSc2cc3c(OCCO3)cc2)CCN1
• Canonical SMILES: O=C(CCSc1ccc2c(c1)OCCO2)NCCN1CCNC1=O
• InChI: InChI=1S/C16H21N3O4S/c20-15(17-4-6-19-7-5-18-16(19)21)3-10-24-12-1-2-13-14(11-12)23-9-8-22-13/h1-2,11H,3-10H2,(H,17,20)(H,18,21)
• InChIKey: IEHPVYQSBSDURR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.808428
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.10669143
• LogD (pH = 7.4): 0.10669131
• Log P: 0.10669146
• 摩尔折射率: 91.2211 cm^3
• 极化性: 35.30093 Å^3
• 极化表面积: 79.9 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: 4
• 质子供体: 2
• Log P: 1.24
• LOG S: -2.82
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 7