3-[(1,1-dioxo-1λ6-thiolan-3-yl)methyl]-1-[2-(3-methylphenoxy)phenyl]urea

• ChemBase编号: 587355
• 分子式: C19H22N2O4S
• 平均质量: 374.45398
• 单一同位素质量: 374.13002819
• SMILES: S1(=O)(=O)CC(CNC(=O)Nc2c(Oc3cc(ccc3)C)cccc2)CC1
• Canonical SMILES: O=C(Nc1ccccc1Oc1cccc(c1)C)NCC1CCS(=O)(=O)C1
• InChI: InChI=1S/C19H22N2O4S/c1-14-5-4-6-16(11-14)25-18-8-3-2-7-17(18)21-19(22)20-12-15-9-10-26(23,24)13-15/h2-8,11,15H,9-10,12-13H2,1H3,(H2,20,21,22)
• InChIKey: JGYKFEAZWVLCHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]-1-[2-(3-methylphenoxy)phenyl]urea
• IUPAC传统名: 3-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]-1-[2-(3-methylphenoxy)phenyl]urea
• 别名: N-[(1,1-dioxidotetrahydro-3-thienyl)methyl]-N'-[2-(3-methylphenoxy)phenyl]urea

理论计算性质

JChem

• Acid pKa: 11.87796
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0124273
• LogD (pH = 7.4): 2.0124137
• Log P: 2.0124276
• 摩尔折射率: 101.7246 cm^3
• 极化性: 39.26204 Å^3
• 极化表面积: 84.5 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: 4
• 质子供体: 2
• Log P: 2.57
• LOG S: -4.12
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 5