3-(1,1-dioxo-1λ6-thiolan-3-yl)-3-(2-hydroxyethyl)-1-(3-methoxy-4-methylphenyl)urea

• ChemBase编号: 662814
• 分子式: C15H22N2O5S
• 平均质量: 342.41058
• 单一同位素质量: 342.12494281
• SMILES: S1(=O)(=O)CC(N(C(=O)Nc2cc(c(cc2)C)OC)CCO)CC1
• Canonical SMILES: OCCN(C1CCS(=O)(=O)C1)C(=O)Nc1ccc(c(c1)OC)C
• InChI: InChI=1S/C15H22N2O5S/c1-11-3-4-12(9-14(11)22-2)16-15(19)17(6-7-18)13-5-8-23(20,21)10-13/h3-4,9,13,18H,5-8,10H2,1-2H3,(H,16,19)
• InChIKey: OYUSONDKLXVTGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,1-dioxo-1λ^6-thiolan-3-yl)-3-(2-hydroxyethyl)-1-(3-methoxy-4-methylphenyl)urea
• IUPAC传统名: 3-(1,1-dioxo-1λ^6-thiolan-3-yl)-3-(2-hydroxyethyl)-1-(3-methoxy-4-methylphenyl)urea
• 别名: N-(1,1-dioxidotetrahydro-3-thienyl)-N-(2-hydroxyethyl)-N'-(3-methoxy-4-methylphenyl)urea

理论计算性质

JChem

• Acid pKa: 13.346024
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.22950551
• LogD (pH = 7.4): -0.22950596
• Log P: -0.2295055
• 摩尔折射率: 87.7388 cm^3
• 极化性: 33.987423 Å^3
• 极化表面积: 95.94 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: 5
• 质子供体: 2
• Log P: 0.12
• LOG S: -3.11
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 5