1-methyl-3-[2-methyl-3-(1H-pyrrol-1-yl)phenyl]-1-(thian-4-yl)urea

• ChemBase编号: 558557
• 分子式: C18H23N3OS
• 平均质量: 329.45972
• 单一同位素质量: 329.15618337
• SMILES: C(=O)(Nc1c(c(n2cccc2)ccc1)C)N(C1CCSCC1)C
• Canonical SMILES: O=C(N(C1CCSCC1)C)Nc1cccc(c1C)n1cccc1
• InChI: InChI=1S/C18H23N3OS/c1-14-16(6-5-7-17(14)21-10-3-4-11-21)19-18(22)20(2)15-8-12-23-13-9-15/h3-7,10-11,15H,8-9,12-13H2,1-2H3,(H,19,22)
• InChIKey: IWBQCTUCFPBUAI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.442441
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.652363
• LogD (pH = 7.4): 3.6523626
• Log P: 3.652363
• 摩尔折射率: 108.6378 cm^3
• 极化性: 37.636562 Å^3
• 极化表面积: 37.27 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 1
• Log P: 3.39
• LOG S: -4.5
• 极化表面积: 37.27 Å^2
• 可自由旋转的化学键: 3