3-[(1,1-dioxo-1λ6-thiolan-3-yl)methyl]-1-{4-[2-(pyridin-2-yl)ethyl]phenyl}urea

• ChemBase编号: 835056
• 分子式: C19H23N3O3S
• 平均质量: 373.46922
• 单一同位素质量: 373.14601261
• SMILES: S1(=O)(=O)CC(CNC(=O)Nc2ccc(CCc3ncccc3)cc2)CC1
• Canonical SMILES: O=C(Nc1ccc(cc1)CCc1ccccn1)NCC1CCS(=O)(=O)C1
• InChI: InChI=1S/C19H23N3O3S/c23-19(21-13-16-10-12-26(24,25)14-16)22-18-8-5-15(6-9-18)4-7-17-3-1-2-11-20-17/h1-3,5-6,8-9,11,16H,4,7,10,12-14H2,(H2,21,22,23)
• InChIKey: OCWTZZBGIATJBS-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-{4-[2-(pyridin-2-yl)ethyl]phenyl}urea
• IUPAC传统名: 3-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]-1-{4-[2-(pyridin-2-yl)ethyl]phenyl}urea
• 别名: N-[(1,1-dioxidotetrahydro-3-thienyl)methyl]-N'-[4-(2-pyridin-2-ylethyl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.897155
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8637925
• LogD (pH = 7.4): 1.1849546
• Log P: 1.1913251
• 摩尔折射率: 102.2001 cm^3
• 极化性: 39.39071 Å^3
• 极化表面积: 88.16 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: 1.13
• LOG S: -1.59
• 极化表面积: 88.16 Å^2
• 可自由旋转的化学键: 6