3-methyl-1-{4-[2-(pyridin-2-yl)ethoxy]phenyl}-3-(thian-4-yl)urea

• ChemBase编号: 710240
• 分子式: C20H25N3O2S
• 平均质量: 371.4964
• 单一同位素质量: 371.16674806
• SMILES: C(=O)(N(C1CCSCC1)C)Nc1ccc(cc1)OCCc1ncccc1
• Canonical SMILES: CN(C(=O)Nc1ccc(cc1)OCCc1ccccn1)C1CCSCC1
• InChI: InChI=1S/C20H25N3O2S/c1-23(18-10-14-26-15-11-18)20(24)22-17-5-7-19(8-6-17)25-13-9-16-4-2-3-12-21-16/h2-8,12,18H,9-11,13-15H2,1H3,(H,22,24)
• InChIKey: QXWFOJHEJRCLDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-{4-[2-(pyridin-2-yl)ethoxy]phenyl}-3-(thian-4-yl)urea
• IUPAC传统名: 3-methyl-1-{4-[2-(pyridin-2-yl)ethoxy]phenyl}-3-(thian-4-yl)urea
• 别名: N-methyl-N'-[4-(2-pyridin-2-ylethoxy)phenyl]-N-(tetrahydro-2H-thiopyran-4-yl)urea

理论计算性质

JChem

• Acid pKa: 14.034773
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6570802
• LogD (pH = 7.4): 2.8420272
• Log P: 2.845037
• 摩尔折射率: 106.9403 cm^3
• 极化性: 40.85881 Å^3
• 极化表面积: 54.46 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: 3
• 质子供体: 1
• Log P: 2.3
• LOG S: -2.57
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6