5-{[benzyl(methyl)amino]methyl}-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 565356
• 分子式: C22H27N5O2
• 平均质量: 393.48208
• 单一同位素质量: 393.21647513
• SMILES: c1(noc(c1)CN(Cc1ccccc1)C)C(=O)N(Cc1n[nH]c2c1CCCC2)C
• Canonical SMILES: CN(Cc1onc(c1)C(=O)N(Cc1n[nH]c2c1CCCC2)C)Cc1ccccc1
• InChI: InChI=1S/C22H27N5O2/c1-26(13-16-8-4-3-5-9-16)14-17-12-20(25-29-17)22(28)27(2)15-21-18-10-6-7-11-19(18)23-24-21/h3-5,8-9,12H,6-7,10-11,13-15H2,1-2H3,(H,23,24)
• InChIKey: ZBHWQMOLJNTBSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[benzyl(methyl)amino]methyl}-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-{[benzyl(methyl)amino]methyl}-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: 5-{[benzyl(methyl)amino]methyl}-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 15.421094
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3703531
• LogD (pH = 7.4): 2.7716432
• Log P: 2.933982
• 摩尔折射率: 114.3241 cm^3
• 极化性: 42.361134 Å^3
• 极化表面积: 78.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.1
• LOG S: -3.82
• 极化表面积: 78.26 Å^2
• 可自由旋转的化学键: 7