1-{[4-(hydroxymethyl)oxan-4-yl]methyl}-1-methyl-3-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]urea

• ChemBase编号: 381131
• 分子式: C19H25N3O3S
• 平均质量: 375.4851
• 单一同位素质量: 375.16166268
• SMILES: n1c(csc1C)c1cc(NC(=O)N(CC2(CO)CCOCC2)C)ccc1
• Canonical SMILES: OCC1(CCOCC1)CN(C(=O)Nc1cccc(c1)c1csc(n1)C)C
• InChI: InChI=1S/C19H25N3O3S/c1-14-20-17(11-26-14)15-4-3-5-16(10-15)21-18(24)22(2)12-19(13-23)6-8-25-9-7-19/h3-5,10-11,23H,6-9,12-13H2,1-2H3,(H,21,24)
• InChIKey: MVEDTHRILUPKND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-(hydroxymethyl)oxan-4-yl]methyl}-1-methyl-3-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]urea
• IUPAC传统名: 1-{[4-(hydroxymethyl)oxan-4-yl]methyl}-1-methyl-3-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]urea
• 别名: N-{[4-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]methyl}-N-methyl-N'-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.207238
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6582465
• LogD (pH = 7.4): 1.658706
• Log P: 1.6587125
• 摩尔折射率: 103.2707 cm^3
• 极化性: 40.30045 Å^3
• 极化表面积: 74.69 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: 4
• 质子供体: 2
• Log P: 1.23
• LOG S: -2.99
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 5