3-(6-methoxy-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)-1-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]urea

• ChemBase编号: 346181
• 分子式: C17H21N5O3S
• 平均质量: 375.44534
• 单一同位素质量: 375.13651056
• SMILES: n1c(c(sc1CCC)CNC(=O)Nc1cc2[nH]c(=O)[nH]c2cc1OC)C
• Canonical SMILES: CCCc1nc(c(s1)CNC(=O)Nc1cc2[nH]c(=O)[nH]c2cc1OC)C
• InChI: InChI=1S/C17H21N5O3S/c1-4-5-15-19-9(2)14(26-15)8-18-16(23)22-12-6-10-11(7-13(12)25-3)21-17(24)20-10/h6-7H,4-5,8H2,1-3H3,(H2,18,22,23)(H2,20,21,24)
• InChIKey: BTSHLEHGAWTPJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(6-methoxy-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)-1-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]urea
• IUPAC传统名: 3-(6-methoxy-2-oxo-1,3-dihydro-1,3-benzodiazol-5-yl)-1-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]urea
• 别名: N-(6-methoxy-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)-N'-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 11.81114
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 2.0296273
• LogD (pH = 7.4): 2.0307927
• Log P: 2.0308237
• 摩尔折射率: 102.7596 cm^3
• 极化性: 36.95874 Å^3
• 极化表面积: 104.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: 2.83
• LOG S: -4.35
• 极化表面积: 111.9 Å^2
• 可自由旋转的化学键: 6