benzyl({[3-(3-cyclohexylpyrrolidine-1-carbonyl)-1,2-oxazol-5-yl]methyl})methylamine

• ChemBase编号: 527862
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: c1(C(=O)N2CC(CC2)C2CCCCC2)noc(c1)CN(Cc1ccccc1)C
• Canonical SMILES: CN(Cc1onc(c1)C(=O)N1CCC(C1)C1CCCCC1)Cc1ccccc1
• InChI: InChI=1S/C23H31N3O2/c1-25(15-18-8-4-2-5-9-18)17-21-14-22(24-28-21)23(27)26-13-12-20(16-26)19-10-6-3-7-11-19/h2,4-5,8-9,14,19-20H,3,6-7,10-13,15-17H2,1H3
• InChIKey: NKMNWNQZLMGPRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl({[3-(3-cyclohexylpyrrolidine-1-carbonyl)-1,2-oxazol-5-yl]methyl})methylamine
• IUPAC传统名: benzyl({[3-(3-cyclohexylpyrrolidine-1-carbonyl)-1,2-oxazol-5-yl]methyl})methylamine
• 别名: N-benzyl-1-{3-[(3-cyclohexyl-1-pyrrolidinyl)carbonyl]-5-isoxazolyl}-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4162781
• LogD (pH = 7.4): 3.8174903
• Log P: 3.9798431
• 摩尔折射率: 112.1956 cm^3
• 极化性: 42.750225 Å^3
• 极化表面积: 49.58 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: 0
• Log P: 3.89
• LOG S: -4.24
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 6