1-(2-hydroxyethyl)-1-[(5-methylthiophen-2-yl)methyl]-3-(1-propyl-1H-1,3-benzodiazol-5-yl)urea

• ChemBase编号: 662924
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: C(=O)(N(Cc1sc(cc1)C)CCO)Nc1cc2ncn(c2cc1)CCC
• Canonical SMILES: OCCN(C(=O)Nc1ccc2c(c1)ncn2CCC)Cc1ccc(s1)C
• InChI: InChI=1S/C19H24N4O2S/c1-3-8-23-13-20-17-11-15(5-7-18(17)23)21-19(25)22(9-10-24)12-16-6-4-14(2)26-16/h4-7,11,13,24H,3,8-10,12H2,1-2H3,(H,21,25)
• InChIKey: ZQPMSHKIDQXSLD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.836632
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0287428
• LogD (pH = 7.4): 3.3016357
• Log P: 3.3071406
• 摩尔折射率: 105.322 cm^3
• 极化性: 40.408028 Å^3
• 极化表面积: 70.39 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: 2
• Log P: 2.66
• LOG S: -4.19
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 7