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

• ChemBase编号: 535252
• 分子式: C18H22N2O2S
• 平均质量: 330.44448
• 单一同位素质量: 330.14019895
• SMILES: C(=O)(Nc1c2c(ccc1)CCC2)N(Cc1sc(cc1)C)CCO
• Canonical SMILES: OCCN(C(=O)Nc1cccc2c1CCC2)Cc1ccc(s1)C
• InChI: InChI=1S/C18H22N2O2S/c1-13-8-9-15(23-13)12-20(10-11-21)18(22)19-17-7-3-5-14-4-2-6-16(14)17/h3,5,7-9,21H,2,4,6,10-12H2,1H3,(H,19,22)
• InChIKey: IFTBRQWADWKHGF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.460693
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.9255617
• LogD (pH = 7.4): 3.9255612
• Log P: 3.9255617
• 摩尔折射率: 95.1234 cm^3
• 极化性: 35.296417 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.5
• LOG S: -4.6
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5