2-cyclohexyl-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1,3-benzoxazole-6-carboxamide

• ChemBase编号: 837432
• 分子式: C23H28N4O2
• 平均质量: 392.49402
• 单一同位素质量: 392.22122616
• SMILES: n1c(oc2c1ccc(C(=O)N(Cc1n[nH]c3c1CCCC3)C)c2)C1CCCCC1
• Canonical SMILES: O=C(c1ccc2c(c1)oc(n2)C1CCCCC1)N(Cc1n[nH]c2c1CCCC2)C
• InChI: InChI=1S/C23H28N4O2/c1-27(14-20-17-9-5-6-10-18(17)25-26-20)23(28)16-11-12-19-21(13-16)29-22(24-19)15-7-3-2-4-8-15/h11-13,15H,2-10,14H2,1H3,(H,25,26)
• InChIKey: YQSKMUGDBMNLST-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.421097
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.1807866
• LogD (pH = 7.4): 4.1809
• Log P: 4.1809015
• 摩尔折射率: 112.5293 cm^3
• 极化性: 43.462276 Å^3
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.97
• LOG S: -6.31
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 4