N-{[3-(cyclopentyloxy)phenyl]methyl}-N-[(3S)-2-oxoazepan-3-yl]-2-(thiophen-3-yl)acetamide

• ChemBase编号: 763200
• 分子式: C24H30N2O3S
• 平均质量: 426.5716
• 单一同位素质量: 426.19771383
• SMILES: N(C(=O)Cc1cscc1)([C@@H]1C(=O)NCCCC1)Cc1cc(OC2CCCC2)ccc1
• Canonical SMILES: O=C1NCCCC[C@@H]1N(C(=O)Cc1cscc1)Cc1cccc(c1)OC1CCCC1
• InChI: InChI=1S/C24H30N2O3S/c27-23(15-19-11-13-30-17-19)26(22-10-3-4-12-25-24(22)28)16-18-6-5-9-21(14-18)29-20-7-1-2-8-20/h5-6,9,11,13-14,17,20,22H,1-4,7-8,10,12,15-16H2,(H,25,28)/t22-/m0/s1
• InChIKey: JSOSTIYRGVSBRG-QFIPXVFZSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(cyclopentyloxy)phenyl]methyl}-N-[(3S)-2-oxoazepan-3-yl]-2-(thiophen-3-yl)acetamide
• IUPAC传统名: N-{[3-(cyclopentyloxy)phenyl]methyl}-N-[(3S)-2-oxoazepan-3-yl]-2-(thiophen-3-yl)acetamide
• 别名: N-[3-(cyclopentyloxy)benzyl]-N-[(3S)-2-oxo-3-azepanyl]-2-(3-thienyl)acetamide

理论计算性质

Provided by Chembridge

• 极化表面积: 58.64 Å^2
• 质子受体: 3
• 质子供体: 1
• Log P: 4.16
• LOG S: -3.9
• 可自由旋转的化学键: 7

JChem

• Acid pKa: 13.889381
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9103885
• LogD (pH = 7.4): 3.9103882
• Log P: 3.9103885
• 摩尔折射率: 118.2668 cm^3
• 极化性: 45.989113 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true