1-methyl-N-({5-methyl-2-[3-(3-methylbutanamido)phenyl]-1,3-oxazol-4-yl}methyl)cyclopropane-1-carboxamide

• ChemBase编号: 327506
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: n1c(oc(c1CNC(=O)C1(CC1)C)C)c1cc(NC(=O)CC(C)C)ccc1
• Canonical SMILES: CC(CC(=O)Nc1cccc(c1)c1nc(c(o1)C)CNC(=O)C1(C)CC1)C
• InChI: InChI=1S/C21H27N3O3/c1-13(2)10-18(25)23-16-7-5-6-15(11-16)19-24-17(14(3)27-19)12-22-20(26)21(4)8-9-21/h5-7,11,13H,8-10,12H2,1-4H3,(H,22,26)(H,23,25)
• InChIKey: IMPXWIBGWLBDDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-({5-methyl-2-[3-(3-methylbutanamido)phenyl]-1,3-oxazol-4-yl}methyl)cyclopropane-1-carboxamide
• IUPAC传统名: 1-methyl-N-({5-methyl-2-[3-(3-methylbutanamido)phenyl]-1,3-oxazol-4-yl}methyl)cyclopropane-1-carboxamide
• 别名: 1-methyl-N-[(5-methyl-2-{3-[(3-methylbutanoyl)amino]phenyl}-1,3-oxazol-4-yl)methyl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.409774
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1711957
• LogD (pH = 7.4): 3.1711998
• Log P: 3.1712003
• 摩尔折射率: 114.9534 cm^3
• 极化性: 40.279114 Å^3
• 极化表面积: 84.23 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: 4
• 质子供体: 2
• Log P: 2.46
• LOG S: -5.39
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 6