N-cyclopentyl-N-{[4-methoxy-3-(thiophen-2-ylmethoxy)phenyl]methyl}-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetamide

• ChemBase编号: 629369
• 分子式: C28H30N2O4S
• 平均质量: 490.6138
• 单一同位素质量: 490.19262845
• SMILES: C1(=O)NC(CC(=O)N(Cc2cc(OCc3sccc3)c(cc2)OC)C2CCCC2)c2c1cccc2
• Canonical SMILES: COc1ccc(cc1OCc1cccs1)CN(C(=O)CC1NC(=O)c2c1cccc2)C1CCCC1
• InChI: InChI=1S/C28H30N2O4S/c1-33-25-13-12-19(15-26(25)34-18-21-9-6-14-35-21)17-30(20-7-2-3-8-20)27(31)16-24-22-10-4-5-11-23(22)28(32)29-24/h4-6,9-15,20,24H,2-3,7-8,16-18H2,1H3,(H,29,32)
• InChIKey: MYKZNWUNVMQJRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N-{[4-methoxy-3-(thiophen-2-ylmethoxy)phenyl]methyl}-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetamide
• IUPAC传统名: N-cyclopentyl-N-{[4-methoxy-3-(thiophen-2-ylmethoxy)phenyl]methyl}-2-(3-oxo-1,2-dihydroisoindol-1-yl)acetamide
• 别名: N-cyclopentyl-N-[4-methoxy-3-(2-thienylmethoxy)benzyl]-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.240815
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.615149
• LogD (pH = 7.4): 4.615149
• Log P: 4.615149
• 摩尔折射率: 136.1122 cm^3
• 极化性: 52.358513 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.65
• LOG S: -6.9
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 8