N-[(dimethyl-1,2-oxazol-4-yl)methyl]-1-(4-methoxyphenyl)cyclopentane-1-carboxamide

• ChemBase编号: 555867
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: c1(c(onc1C)C)CNC(=O)C1(c2ccc(cc2)OC)CCCC1
• Canonical SMILES: COc1ccc(cc1)C1(CCCC1)C(=O)NCc1c(C)noc1C
• InChI: InChI=1S/C19H24N2O3/c1-13-17(14(2)24-21-13)12-20-18(22)19(10-4-5-11-19)15-6-8-16(23-3)9-7-15/h6-9H,4-5,10-12H2,1-3H3,(H,20,22)
• InChIKey: FMAFOXGAHGIDLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-1-(4-methoxyphenyl)cyclopentane-1-carboxamide
• IUPAC传统名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-1-(4-methoxyphenyl)cyclopentane-1-carboxamide
• 别名: N-[(3,5-dimethylisoxazol-4-yl)methyl]-1-(4-methoxyphenyl)cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.862451
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8143756
• LogD (pH = 7.4): 2.8144178
• Log P: 2.8144183
• 摩尔折射率: 92.8188 cm^3
• 极化性: 35.317635 Å^3
• 极化表面积: 64.36 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: 2.57
• LOG S: -3.79
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 5