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

• ChemBase编号: 402938
• 分子式: C16H19N3O3S
• 平均质量: 333.40536
• 单一同位素质量: 333.11471248
• SMILES: n1c(c[nH]c1)CCNC(=O)CCSc1cc2c(OCCO2)cc1
• Canonical SMILES: O=C(CCSc1ccc2c(c1)OCCO2)NCCc1c[nH]cn1
• InChI: InChI=1S/C16H19N3O3S/c20-16(18-5-3-12-10-17-11-19-12)4-8-23-13-1-2-14-15(9-13)22-7-6-21-14/h1-2,9-11H,3-8H2,(H,17,19)(H,18,20)
• InChIKey: MFLLNUAFLJWKKY-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-(1H-imidazol-4-yl)ethyl]propanamide
• IUPAC传统名: 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[2-(1H-imidazol-4-yl)ethyl]propanamide
• 别名: 3-(2,3-dihydro-1,4-benzodioxin-6-ylthio)-N-[2-(1H-imidazol-4-yl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.096809
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.2779347
• LogD (pH = 7.4): 1.0150079
• Log P: 1.0670347
• 摩尔折射率: 89.071 cm^3
• 极化性: 34.525185 Å^3
• 极化表面积: 76.24 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: 1.26
• LOG S: -2.71
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 7