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

• ChemBase编号: 376600
• 分子式: C25H26N4O2
• 平均质量: 414.49954
• 单一同位素质量: 414.20557609
• SMILES: c1(n[nH]c2c1CCCC2)CN(C(=O)c1cc2nc(oc2cc1)CCc1ccccc1)C
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)nc(o2)CCc1ccccc1)Cc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C25H26N4O2/c1-29(16-22-19-9-5-6-10-20(19)27-28-22)25(30)18-12-13-23-21(15-18)26-24(31-23)14-11-17-7-3-2-4-8-17/h2-4,7-8,12-13,15H,5-6,9-11,14,16H2,1H3,(H,27,28)
• InChIKey: SWTZYZBPQNPVDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(2-phenylethyl)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1,3-benzoxazole-5-carboxamide
• IUPAC传统名: N-methyl-2-(2-phenylethyl)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1,3-benzoxazole-5-carboxamide
• 别名: N-methyl-2-(2-phenylethyl)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1,3-benzoxazole-5-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): 4.3461947
• LogD (pH = 7.4): 4.3463063
• Log P: 4.3463078
• 摩尔折射率: 120.65 cm^3
• 极化性: 46.346943 Å^3
• 极化表面积: 75.02 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: 4
• 质子供体: 1
• Log P: 3.79
• LOG S: -6.54
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 6