N-[2-(1-hydroxycyclopentyl)ethyl]-2-[(3-methoxyphenyl)amino]butanamide

• ChemBase编号: 842908
• 分子式: C18H28N2O3
• 平均质量: 320.42652
• 单一同位素质量: 320.20999277
• SMILES: C(=O)(C(Nc1cc(OC)ccc1)CC)NCCC1(O)CCCC1
• Canonical SMILES: CCC(C(=O)NCCC1(O)CCCC1)Nc1cccc(c1)OC
• InChI: InChI=1S/C18H28N2O3/c1-3-16(20-14-7-6-8-15(13-14)23-2)17(21)19-12-11-18(22)9-4-5-10-18/h6-8,13,16,20,22H,3-5,9-12H2,1-2H3,(H,19,21)
• InChIKey: WYHBWCAYEVLDNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-hydroxycyclopentyl)ethyl]-2-[(3-methoxyphenyl)amino]butanamide
• IUPAC传统名: N-[2-(1-hydroxycyclopentyl)ethyl]-2-[(3-methoxyphenyl)amino]butanamide
• 别名: N-[2-(1-hydroxycyclopentyl)ethyl]-2-[(3-methoxyphenyl)amino]butanamide

理论计算性质

JChem

• Acid pKa: 14.686709
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.9225888
• LogD (pH = 7.4): 1.9226831
• Log P: 1.9226844
• 摩尔折射率: 91.9969 cm^3
• 极化性: 35.343864 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.88
• LOG S: -4.0
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 8