N-methyl-1-[(4-methylphenyl)amino]-N-[3-(oxolan-2-yl)propyl]cyclopentane-1-carboxamide

• ChemBase编号: 570548
• 分子式: C21H32N2O2
• 平均质量: 344.49098
• 单一同位素质量: 344.24637827
• SMILES: C1(C(=O)N(CCCC2OCCC2)C)(Nc2ccc(cc2)C)CCCC1
• Canonical SMILES: Cc1ccc(cc1)NC1(CCCC1)C(=O)N(CCCC1CCCO1)C
• InChI: InChI=1S/C21H32N2O2/c1-17-9-11-18(12-10-17)22-21(13-3-4-14-21)20(24)23(2)15-5-7-19-8-6-16-25-19/h9-12,19,22H,3-8,13-16H2,1-2H3
• InChIKey: SSUWGHUCBPEIQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-[(4-methylphenyl)amino]-N-[3-(oxolan-2-yl)propyl]cyclopentane-1-carboxamide
• IUPAC传统名: N-methyl-1-[(4-methylphenyl)amino]-N-[3-(oxolan-2-yl)propyl]cyclopentane-1-carboxamide
• 别名: N-methyl-1-[(4-methylphenyl)amino]-N-[3-(tetrahydrofuran-2-yl)propyl]cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 16.114326
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6560302
• LogD (pH = 7.4): 3.6565914
• Log P: 3.6565986
• 摩尔折射率: 103.2109 cm^3
• 极化性: 39.458633 Å^3
• 极化表面积: 41.57 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: 2
• 质子供体: 1
• Log P: 3.72
• LOG S: -4.89
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7