3-[(1,1-dioxo-1λ6-thiolan-3-yl)methyl]-1-[2-(4-methoxyphenyl)phenyl]urea

• ChemBase编号: 660457
• 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(c3ccc(cc3)OC)cccc2)CC1
• Canonical SMILES: COc1ccc(cc1)c1ccccc1NC(=O)NCC1CCS(=O)(=O)C1
• InChI: InChI=1S/C19H22N2O4S/c1-25-16-8-6-15(7-9-16)17-4-2-3-5-18(17)21-19(22)20-12-14-10-11-26(23,24)13-14/h2-9,14H,10-13H2,1H3,(H2,20,21,22)
• InChIKey: LUCSOSSLIKWVEB-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-(4-methoxyphenyl)phenyl]urea
• IUPAC传统名: 3-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]-1-[2-(4-methoxyphenyl)phenyl]urea
• 别名: N-[(1,1-dioxidotetrahydro-3-thienyl)methyl]-N'-(4'-methoxybiphenyl-2-yl)urea

理论计算性质

JChem

• Acid pKa: 12.943888
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4882729
• LogD (pH = 7.4): 1.4882718
• Log P: 1.488273
• 摩尔折射率: 102.042 cm^3
• 极化性: 40.61176 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: 1.71
• LOG S: -3.39
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 5