1-(2-methoxyphenyl)-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 501907
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c1(cn(nc1)c1c(OC)cccc1)C(=O)N(Cc1noc2c1CCCC2)C
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)N(Cc1noc2c1CCCC2)C
• InChI: InChI=1S/C20H22N4O3/c1-23(13-16-15-7-3-5-9-18(15)27-22-16)20(25)14-11-21-24(12-14)17-8-4-6-10-19(17)26-2/h4,6,8,10-12H,3,5,7,9,13H2,1-2H3
• InChIKey: HRPYIJPXXXJDFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyphenyl)-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-(2-methoxyphenyl)-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)pyrazole-4-carboxamide
• 别名: 1-(2-methoxyphenyl)-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylmethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5862176
• LogD (pH = 7.4): 2.5862236
• Log P: 2.5862238
• 摩尔折射率: 102.8008 cm^3
• 极化性: 38.516136 Å^3
• 极化表面积: 73.39 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: 5
• 质子供体: 0
• Log P: 2.43
• LOG S: -3.95
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 5