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

• ChemBase编号: 748634
• 分子式: C19H25N5O2S
• 平均质量: 387.4991
• 单一同位素质量: 387.17289607
• SMILES: c1(=O)n(c2c(n1C)cc(c(c2)NC(=O)NCc1sc(nc1C)CCC)C)C
• Canonical SMILES: CCCc1sc(c(n1)C)CNC(=O)Nc1cc2n(C)c(=O)n(c2cc1C)C
• InChI: InChI=1S/C19H25N5O2S/c1-6-7-17-21-12(3)16(27-17)10-20-18(25)22-13-9-15-14(8-11(13)2)23(4)19(26)24(15)5/h8-9H,6-7,10H2,1-5H3,(H2,20,22,25)
• InChIKey: MBZCKGACLSMJBU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.5247
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7907188
• LogD (pH = 7.4): 2.7918997
• Log P: 2.7919152
• 摩尔折射率: 107.5694 cm^3
• 极化性: 39.83136 Å^3
• 极化表面积: 77.57 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: 3
• 质子供体: 2
• Log P: 3.33
• LOG S: -4.87
• 极化表面积: 80.95 Å^2
• 可自由旋转的化学键: 5