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

• ChemBase编号: 416230
• 分子式: C19H22N2O4S
• 平均质量: 374.45398
• 单一同位素质量: 374.13002819
• SMILES: S1(=O)(=O)CC(NC(=O)Nc2ccc(c3c(OC)cccc3)cc2)(CC1)C
• Canonical SMILES: COc1ccccc1c1ccc(cc1)NC(=O)NC1(C)CCS(=O)(=O)C1
• InChI: InChI=1S/C19H22N2O4S/c1-19(11-12-26(23,24)13-19)21-18(22)20-15-9-7-14(8-10-15)16-5-3-4-6-17(16)25-2/h3-10H,11-13H2,1-2H3,(H2,20,21,22)
• InChIKey: BRBNCCRTCBTLGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-methoxyphenyl)phenyl]-3-(3-methyl-1,1-dioxo-1λ^6-thiolan-3-yl)urea
• IUPAC传统名: 1-[4-(2-methoxyphenyl)phenyl]-3-(3-methyl-1,1-dioxo-1λ^6-thiolan-3-yl)urea
• 别名: N-(2'-methoxybiphenyl-4-yl)-N'-(3-methyl-1,1-dioxidotetrahydro-3-thienyl)urea

理论计算性质

JChem

• Acid pKa: 13.383523
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.651301
• LogD (pH = 7.4): 1.6513007
• Log P: 1.6513011
• 摩尔折射率: 101.283 cm^3
• 极化性: 40.613636 Å^3
• 极化表面积: 84.5 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: 4
• 质子供体: 2
• Log P: 2.26
• LOG S: -3.86
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 4