3-(2-ethyl-1H-1,3-benzodiazol-6-yl)-1-(2-methoxyethyl)-1-[(3-methylthiophen-2-yl)methyl]urea

• ChemBase编号: 788841
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: n1c([nH]c2c1ccc(NC(=O)N(Cc1c(ccs1)C)CCOC)c2)CC
• Canonical SMILES: COCCN(C(=O)Nc1ccc2c(c1)[nH]c(n2)CC)Cc1sccc1C
• InChI: InChI=1S/C19H24N4O2S/c1-4-18-21-15-6-5-14(11-16(15)22-18)20-19(24)23(8-9-25-3)12-17-13(2)7-10-26-17/h5-7,10-11H,4,8-9,12H2,1-3H3,(H,20,24)(H,21,22)
• InChIKey: UPRASZSTGVMNTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-ethyl-1H-1,3-benzodiazol-6-yl)-1-(2-methoxyethyl)-1-[(3-methylthiophen-2-yl)methyl]urea
• IUPAC传统名: 3-(2-ethyl-3H-1,3-benzodiazol-5-yl)-1-(2-methoxyethyl)-1-[(3-methylthiophen-2-yl)methyl]urea
• 别名: N'-(2-ethyl-1H-benzimidazol-6-yl)-N-(2-methoxyethyl)-N-[(3-methyl-2-thienyl)methyl]urea

理论计算性质

JChem

• Acid pKa: 12.236576
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8189123
• LogD (pH = 7.4): 3.5116038
• Log P: 3.5384219
• 摩尔折射率: 104.9564 cm^3
• 极化性: 40.477837 Å^3
• 极化表面积: 70.25 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: 2.78
• LOG S: -4.29
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 7