N-[(5-tert-butyl-1,3-benzoxazol-2-yl)methyl]-1-cyclopropyl-6-oxopiperidine-3-carboxamide

• ChemBase编号: 629687
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: N1(CC(C(=O)NCc2nc3c(o2)ccc(c3)C(C)(C)C)CCC1=O)C1CC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CC1)NCc1nc2c(o1)ccc(c2)C(C)(C)C
• InChI: InChI=1S/C21H27N3O3/c1-21(2,3)14-5-8-17-16(10-14)23-18(27-17)11-22-20(26)13-4-9-19(25)24(12-13)15-6-7-15/h5,8,10,13,15H,4,6-7,9,11-12H2,1-3H3,(H,22,26)
• InChIKey: AZKJYNLOVLSMNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-tert-butyl-1,3-benzoxazol-2-yl)methyl]-1-cyclopropyl-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-[(5-tert-butyl-1,3-benzoxazol-2-yl)methyl]-1-cyclopropyl-6-oxopiperidine-3-carboxamide
• 别名: N-[(5-tert-butyl-1,3-benzoxazol-2-yl)methyl]-1-cyclopropyl-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.10725
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0389
• LogD (pH = 7.4): 2.0389001
• Log P: 2.0389009
• 摩尔折射率: 101.0422 cm^3
• 极化性: 40.48339 Å^3
• 极化表面积: 75.44 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: 1
• Log P: 2.36
• LOG S: -3.91
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 5