1-[(4-methylphenyl)amino]-N-[(2S)-oxolan-2-ylmethyl]cyclopentane-1-carboxamide

• ChemBase编号: 682388
• 分子式: C18H26N2O2
• 平均质量: 302.41124
• 单一同位素质量: 302.19942808
• SMILES: C1(C(=O)NC[C@H]2OCCC2)(Nc2ccc(cc2)C)CCCC1
• Canonical SMILES: Cc1ccc(cc1)NC1(CCCC1)C(=O)NC[C@@H]1CCCO1
• InChI: InChI=1S/C18H26N2O2/c1-14-6-8-15(9-7-14)20-18(10-2-3-11-18)17(21)19-13-16-5-4-12-22-16/h6-9,16,20H,2-5,10-13H2,1H3,(H,19,21)/t16-/m0/s1
• InChIKey: VWVFBSMLTYHVGO-INIZCTEOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.644567
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8549192
• LogD (pH = 7.4): 2.8555915
• Log P: 2.8556
• 摩尔折射率: 88.8042 cm^3
• 极化性: 33.93127 Å^3
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.26
• LOG S: -4.19
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 5