1-(5-chloro-2-methoxyphenyl)-3-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ6-thiolan-3-yl]-3-(2-hydroxyethyl)urea

• ChemBase编号: 680361
• 分子式: C14H19ClN2O6S
• 平均质量: 378.82846
• 单一同位素质量: 378.06523502
• SMILES: S1(=O)(=O)C[C@@H](N(C(=O)Nc2cc(ccc2OC)Cl)CCO)[C@@H](C1)O
• Canonical SMILES: OCCN([C@@H]1CS(=O)(=O)C[C@H]1O)C(=O)Nc1cc(Cl)ccc1OC
• InChI: InChI=1S/C14H19ClN2O6S/c1-23-13-3-2-9(15)6-10(13)16-14(20)17(4-5-18)11-7-24(21,22)8-12(11)19/h2-3,6,11-12,18-19H,4-5,7-8H2,1H3,(H,16,20)/t11-,12-/m1/s1
• InChIKey: GOHUMXYMVAERHM-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-chloro-2-methoxyphenyl)-3-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl]-3-(2-hydroxyethyl)urea
• IUPAC传统名: 1-(5-chloro-2-methoxyphenyl)-3-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl]-3-(2-hydroxyethyl)urea
• 别名: N'-(5-chloro-2-methoxyphenyl)-N-[(3S*,4S*)-4-hydroxy-1,1-dioxidotetrahydro-3-thienyl]-N-(2-hydroxyethyl)urea

理论计算性质

JChem

• Acid pKa: 11.659879
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.8291772
• LogD (pH = 7.4): -0.82919955
• Log P: -0.8291769
• 摩尔折射率: 88.1859 cm^3
• 极化性: 34.85297 Å^3
• 极化表面积: 116.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -0.33
• LOG S: -2.99
• 极化表面积: 116.17 Å^2
• 可自由旋转的化学键: 5