N-({1-[(dimethyl-1,2-oxazol-4-yl)methyl]-1,2,3,6-tetrahydropyridin-4-yl}methyl)cyclohexanecarboxamide

• ChemBase编号: 455006
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: c1(c(onc1C)C)CN1CC=C(CNC(=O)C2CCCCC2)CC1
• Canonical SMILES: O=C(C1CCCCC1)NCC1=CCN(CC1)Cc1c(C)noc1C
• InChI: InChI=1S/C19H29N3O2/c1-14-18(15(2)24-21-14)13-22-10-8-16(9-11-22)12-20-19(23)17-6-4-3-5-7-17/h8,17H,3-7,9-13H2,1-2H3,(H,20,23)
• InChIKey: XBYXSMSTRNVNFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(dimethyl-1,2-oxazol-4-yl)methyl]-1,2,3,6-tetrahydropyridin-4-yl}methyl)cyclohexanecarboxamide
• IUPAC传统名: N-({1-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl}methyl)cyclohexanecarboxamide
• 别名: N-({1-[(3,5-dimethylisoxazol-4-yl)methyl]-1,2,3,6-tetrahydropyridin-4-yl}methyl)cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.351497
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.17213008
• LogD (pH = 7.4): 1.5427395
• Log P: 2.0425286
• 摩尔折射率: 97.2487 cm^3
• 极化性: 36.651203 Å^3
• 极化表面积: 58.37 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: 1.55
• LOG S: -2.94
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5