N-cyclopentyl-2-(6-methoxy-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-({3-[2-(thiophen-2-yl)ethoxy]phenyl}methyl)acetamide

• ChemBase编号: 321866
• 分子式: C29H32N2O4S
• 平均质量: 504.64038
• 单一同位素质量: 504.20827851
• SMILES: C1(=O)Nc2c(C1CC(=O)N(Cc1cc(OCCc3sccc3)ccc1)C1CCCC1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)NC(=O)C2CC(=O)N(C1CCCC1)Cc1cccc(c1)OCCc1cccs1
• InChI: InChI=1S/C29H32N2O4S/c1-34-22-11-12-25-26(29(33)30-27(25)17-22)18-28(32)31(21-7-2-3-8-21)19-20-6-4-9-23(16-20)35-14-13-24-10-5-15-36-24/h4-6,9-12,15-17,21,26H,2-3,7-8,13-14,18-19H2,1H3,(H,30,33)
• InChIKey: NYVBNEZOZGFEEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-2-(6-methoxy-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-({3-[2-(thiophen-2-yl)ethoxy]phenyl}methyl)acetamide
• IUPAC传统名: N-cyclopentyl-2-(6-methoxy-2-oxo-1,3-dihydroindol-3-yl)-N-({3-[2-(thiophen-2-yl)ethoxy]phenyl}methyl)acetamide
• 别名: N-cyclopentyl-2-(6-methoxy-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-{3-[2-(2-thienyl)ethoxy]benzyl}acetamide

理论计算性质

JChem

• Acid pKa: 12.606868
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.0696206
• LogD (pH = 7.4): 5.069618
• Log P: 5.069621
• 摩尔折射率: 142.3615 cm^3
• 极化性: 54.32337 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.22
• LOG S: -7.54
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 9