3-{[1-(hydroxymethyl)cyclopropyl]methyl}-3-methyl-1-[2-(2-methylphenyl)-1,3-benzoxazol-6-yl]urea

• ChemBase编号: 721239
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: c1(nc2c(o1)cc(NC(=O)N(CC1(CC1)CO)C)cc2)c1c(C)cccc1
• Canonical SMILES: OCC1(CC1)CN(C(=O)Nc1ccc2c(c1)oc(n2)c1ccccc1C)C
• InChI: InChI=1S/C21H23N3O3/c1-14-5-3-4-6-16(14)19-23-17-8-7-15(11-18(17)27-19)22-20(26)24(2)12-21(13-25)9-10-21/h3-8,11,25H,9-10,12-13H2,1-2H3,(H,22,26)
• InChIKey: NJZRXBUDWAJYSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(hydroxymethyl)cyclopropyl]methyl}-3-methyl-1-[2-(2-methylphenyl)-1,3-benzoxazol-6-yl]urea
• IUPAC传统名: 3-{[1-(hydroxymethyl)cyclopropyl]methyl}-3-methyl-1-[2-(2-methylphenyl)-1,3-benzoxazol-6-yl]urea
• 别名: N-{[1-(hydroxymethyl)cyclopropyl]methyl}-N-methyl-N'-[2-(2-methylphenyl)-1,3-benzoxazol-6-yl]urea

理论计算性质

JChem

• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.809268
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.087379
• LogD (pH = 7.4): 3.0873795
• Log P: 3.087381
• 摩尔折射率: 114.3138 cm^3
• 极化性: 40.981678 Å^3

Provided by Chembridge

• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2
• Log P: 2.96
• LOG S: -4.39