1-(2,3-dihydro-1H-inden-5-yl)-3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]urea

• ChemBase编号: 725339
• 分子式: C16H19N3OS
• 平均质量: 301.40656
• 单一同位素质量: 301.12488324
• SMILES: n1c(c(sc1)CCNC(=O)Nc1cc2c(cc1)CCC2)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)CCC2)NCCc1scnc1C
• InChI: InChI=1S/C16H19N3OS/c1-11-15(21-10-18-11)7-8-17-16(20)19-14-6-5-12-3-2-4-13(12)9-14/h5-6,9-10H,2-4,7-8H2,1H3,(H2,17,19,20)
• InChIKey: QTTNMVZOWVBDSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-inden-5-yl)-3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]urea
• IUPAC传统名: 1-(2,3-dihydro-1H-inden-5-yl)-3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]urea
• 别名: N-(2,3-dihydro-1H-inden-5-yl)-N'-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 13.920966
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.044181
• LogD (pH = 7.4): 3.0445046
• Log P: 3.044509
• 摩尔折射率: 86.4376 cm^3
• 极化性: 31.955936 Å^3
• 极化表面积: 54.02 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: 2
• 质子供体: 2
• Log P: 3.1
• LOG S: -4.05
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 4