5-{[benzyl(methyl)amino]methyl}-N-{spiro[2.5]octan-1-ylmethyl}-1,2-oxazole-3-carboxamide

• ChemBase编号: 585073
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: c1(noc(c1)CN(Cc1ccccc1)C)C(=O)NCC1C2(C1)CCCCC2
• Canonical SMILES: CN(Cc1ccccc1)Cc1onc(c1)C(=O)NCC1CC21CCCCC2
• InChI: InChI=1S/C22H29N3O2/c1-25(15-17-8-4-2-5-9-17)16-19-12-20(24-27-19)21(26)23-14-18-13-22(18)10-6-3-7-11-22/h2,4-5,8-9,12,18H,3,6-7,10-11,13-16H2,1H3,(H,23,26)
• InChIKey: XYJBXHVZWKJMHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[benzyl(methyl)amino]methyl}-N-{spiro[2.5]octan-1-ylmethyl}-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-{[benzyl(methyl)amino]methyl}-N-{spiro[2.5]octan-1-ylmethyl}-1,2-oxazole-3-carboxamide
• 别名: 5-{[benzyl(methyl)amino]methyl}-N-(spiro[2.5]oct-1-ylmethyl)isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.213407
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0569217
• LogD (pH = 7.4): 3.4587798
• Log P: 3.6214526
• 摩尔折射率: 107.1024 cm^3
• 极化性: 40.90842 Å^3
• 极化表面积: 58.37 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: 4
• 质子供体: 1
• Log P: 3.33
• LOG S: -4.72
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 7