N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-5-(3,4-difluorophenoxymethyl)-N-methyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 837462
• 分子式: C21H22F2N4O3
• 平均质量: 416.4211864
• 单一同位素质量: 416.16599702
• SMILES: c1(noc(c1)COc1cc(c(cc1)F)F)C(=O)N(Cc1n[nH]c2c1CCCCC2)C
• Canonical SMILES: O=C(N(Cc1n[nH]c2c1CCCCC2)C)c1noc(c1)COc1ccc(c(c1)F)F
• InChI: InChI=1S/C21H22F2N4O3/c1-27(11-20-15-5-3-2-4-6-18(15)24-25-20)21(28)19-10-14(30-26-19)12-29-13-7-8-16(22)17(23)9-13/h7-10H,2-6,11-12H2,1H3,(H,24,25)
• InChIKey: OXPVPFBFGTVNMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-5-(3,4-difluorophenoxymethyl)-N-methyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-5-(3,4-difluorophenoxymethyl)-N-methyl-1,2-oxazole-3-carboxamide
• 别名: 5-[(3,4-difluorophenoxy)methyl]-N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-N-methyl-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 15.421266
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5647743
• LogD (pH = 7.4): 3.564885
• Log P: 3.5648863
• 摩尔折射率: 107.2784 cm^3
• 极化性: 39.166256 Å^3
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.15
• LOG S: -5.87
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 6