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

• ChemBase编号: 704538
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c1(C(=O)N(Cc2noc3c2CCCC3)C)c(n[nH]c1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C(=O)N(Cc1noc2c1CCCC2)C
• InChI: InChI=1S/C20H22N4O3/c1-24(12-17-15-8-3-4-9-18(15)27-23-17)20(25)16-11-21-22-19(16)13-6-5-7-14(10-13)26-2/h5-7,10-11H,3-4,8-9,12H2,1-2H3,(H,21,22)
• InChIKey: GFGDMFJFABJQCK-UHFFFAOYSA-N

名称和登记号

名称

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

• Acid pKa: 10.606838
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.837637
• LogD (pH = 7.4): 2.8373969
• Log P: 2.8376648
• 摩尔折射率: 102.8907 cm^3
• 极化性: 39.183006 Å^3
• 极化表面积: 84.25 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: 1
• Log P: 1.65
• LOG S: -3.28
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 5