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

• ChemBase编号: 340510
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c1(nc2c(o1)cc(C(=O)N(Cc1n[nH]c3c1CCCC3)C)cc2)C1CC1
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)oc(n2)C1CC1)Cc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C20H22N4O2/c1-24(11-17-14-4-2-3-5-15(14)22-23-17)20(25)13-8-9-16-18(10-13)26-19(21-16)12-6-7-12/h8-10,12H,2-7,11H2,1H3,(H,22,23)
• InChIKey: ZHDZYGNJWKOQED-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 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
• Acid pKa: 15.421097
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8470805
• LogD (pH = 7.4): 2.8471942
• Log P: 2.8471956
• 摩尔折射率: 98.7263 cm^3
• 极化性: 37.938866 Å^3

Provided by Chembridge

• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 2.29
• LOG S: -5.08