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

• ChemBase编号: 621455
• 分子式: C19H22N2O3S
• 平均质量: 358.45458
• 单一同位素质量: 358.13511357
• SMILES: S1(=O)(=O)CC(CNC(=O)Nc2cc(c3cc(ccc3)C)ccc2)CC1
• Canonical SMILES: O=C(Nc1cccc(c1)c1cccc(c1)C)NCC1CCS(=O)(=O)C1
• InChI: InChI=1S/C19H22N2O3S/c1-14-4-2-5-16(10-14)17-6-3-7-18(11-17)21-19(22)20-12-15-8-9-25(23,24)13-15/h2-7,10-11,15H,8-9,12-13H2,1H3,(H2,20,21,22)
• InChIKey: KLQHXYYYULLDRV-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-[3-(3-methylphenyl)phenyl]urea
• IUPAC传统名: 3-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]-1-[3-(3-methylphenyl)phenyl]urea
• 别名: N-[(1,1-dioxidotetrahydro-3-thienyl)methyl]-N'-(3'-methylbiphenyl-3-yl)urea

理论计算性质

JChem

• Acid pKa: 13.439164
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1593657
• LogD (pH = 7.4): 2.1593652
• Log P: 2.1593657
• 摩尔折射率: 100.62 cm^3
• 极化性: 39.859314 Å^3
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.36
• LOG S: -3.83
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 4