1-[4-(ethylsulfanyl)phenyl]-3-[2-methoxy-1-(pyridin-2-yl)ethyl]-3-methylurea

• ChemBase编号: 537513
• 分子式: C18H23N3O2S
• 平均质量: 345.45912
• 单一同位素质量: 345.15109799
• SMILES: C(=O)(N(C(c1ncccc1)COC)C)Nc1ccc(SCC)cc1
• Canonical SMILES: COCC(N(C(=O)Nc1ccc(cc1)SCC)C)c1ccccn1
• InChI: InChI=1S/C18H23N3O2S/c1-4-24-15-10-8-14(9-11-15)20-18(22)21(2)17(13-23-3)16-7-5-6-12-19-16/h5-12,17H,4,13H2,1-3H3,(H,20,22)
• InChIKey: ACTRGEKQJQXWIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(ethylsulfanyl)phenyl]-3-[2-methoxy-1-(pyridin-2-yl)ethyl]-3-methylurea
• IUPAC传统名: 1-[4-(ethylsulfanyl)phenyl]-3-[2-methoxy-1-(pyridin-2-yl)ethyl]-3-methylurea
• 别名: N'-[4-(ethylthio)phenyl]-N-(2-methoxy-1-pyridin-2-ylethyl)-N-methylurea

理论计算性质

JChem

• Acid pKa: 13.40099
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9469457
• LogD (pH = 7.4): 2.9591055
• Log P: 2.9592633
• 摩尔折射率: 99.6701 cm^3
• 极化性: 37.975956 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.28
• LOG S: -2.37
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7