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

• ChemBase编号: 630037
• 分子式: C17H24N2O4S
• 平均质量: 352.44846
• 单一同位素质量: 352.14567826
• SMILES: c12cc(SCCC(=O)NCCN3CCOCC3)ccc1OCCO2
• Canonical SMILES: O=C(CCSc1ccc2c(c1)OCCO2)NCCN1CCOCC1
• InChI: InChI=1S/C17H24N2O4S/c20-17(18-4-5-19-6-8-21-9-7-19)3-12-24-14-1-2-15-16(13-14)23-11-10-22-15/h1-2,13H,3-12H2,(H,18,20)
• InChIKey: LKIBTVKJEKSJEE-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-(morpholin-4-yl)ethyl]propanamide
• IUPAC传统名: 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[2-(morpholin-4-yl)ethyl]propanamide
• 别名: 3-(2,3-dihydro-1,4-benzodioxin-6-ylthio)-N-(2-morpholin-4-ylethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.220113
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.14760211
• LogD (pH = 7.4): 0.91491014
• Log P: 0.9426911
• 摩尔折射率: 94.42 cm^3
• 极化性: 36.973434 Å^3
• 极化表面积: 60.03 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: 5
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.62
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 7