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

• ChemBase编号: 523618
• 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(OCc3ccccc3)cccc2)CC1
• Canonical SMILES: O=C(Nc1ccccc1OCc1ccccc1)NCC1CCS(=O)(=O)C1
• InChI: InChI=1S/C19H22N2O4S/c22-19(20-12-16-10-11-26(23,24)14-16)21-17-8-4-5-9-18(17)25-13-15-6-2-1-3-7-15/h1-9,16H,10-14H2,(H2,20,21,22)
• InChIKey: UUBLETHBZWHVRW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.984681
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5655206
• LogD (pH = 7.4): 1.56551
• Log P: 1.5655208
• 摩尔折射率: 101.5184 cm^3
• 极化性: 39.27776 Å^3
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.69
• LOG S: -3.37
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 6