2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(thiomorpholin-4-yl)acetic acid

• ChemBase编号: 441836
• 分子式: C14H17NO4S
• 平均质量: 295.35408
• 单一同位素质量: 295.08782903
• SMILES: c1(C(N2CCSCC2)C(=O)O)cc2c(OCCO2)cc1
• Canonical SMILES: OC(=O)C(c1ccc2c(c1)OCCO2)N1CCSCC1
• InChI: InChI=1S/C14H17NO4S/c16-14(17)13(15-3-7-20-8-4-15)10-1-2-11-12(9-10)19-6-5-18-11/h1-2,9,13H,3-8H2,(H,16,17)
• InChIKey: WLNSDFWPPVNTKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(thiomorpholin-4-yl)acetic acid
• IUPAC传统名: 2,3-dihydro-1,4-benzodioxin-6-yl(thiomorpholin-4-yl)acetic acid
• 别名: 2,3-dihydro-1,4-benzodioxin-6-yl(thiomorpholin-4-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.0427439
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2430036
• LogD (pH = 7.4): -1.3171378
• Log P: -1.2423002
• 摩尔折射率: 76.7481 cm^3
• 极化性: 30.085295 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.99
• LOG S: -5.12
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 3