N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide

• ChemBase编号: 820668
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: n1[nH]c2c(c1CCC(=O)N(Cc1cc(no1)c1ccccc1)C)CCCC2
• Canonical SMILES: O=C(N(Cc1onc(c1)c1ccccc1)C)CCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C21H24N4O2/c1-25(14-16-13-20(24-27-16)15-7-3-2-4-8-15)21(26)12-11-19-17-9-5-6-10-18(17)22-23-19/h2-4,7-8,13H,5-6,9-12,14H2,1H3,(H,22,23)
• InChIKey: PTFZRXNZIKZNDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide
• IUPAC传统名: N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide
• 别名: N-methyl-N-[(3-phenyl-5-isoxazolyl)methyl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.484789
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.132321
• LogD (pH = 7.4): 3.132513
• Log P: 3.1325154
• 摩尔折射率: 105.0558 cm^3
• 极化性: 40.555767 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: 2.5
• LOG S: -3.98
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 6