2-[2-methyl-4-oxo-1-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indol-3-yl]-N-(thiophen-3-ylmethyl)acetamide

• ChemBase编号: 844397
• 分子式: C21H26N2O3S
• 平均质量: 386.50774
• 单一同位素质量: 386.1664137
• SMILES: n1(c2c(c(c1C)CC(=O)NCc1cscc1)C(=O)CCC2)CC1OCCC1
• Canonical SMILES: O=C(Cc1c(C)n(c2c1C(=O)CCC2)CC1CCCO1)NCc1cscc1
• InChI: InChI=1S/C21H26N2O3S/c1-14-17(10-20(25)22-11-15-7-9-27-13-15)21-18(5-2-6-19(21)24)23(14)12-16-4-3-8-26-16/h7,9,13,16H,2-6,8,10-12H2,1H3,(H,22,25)
• InChIKey: UNZRINOBXQHGIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-methyl-4-oxo-1-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indol-3-yl]-N-(thiophen-3-ylmethyl)acetamide
• IUPAC传统名: 2-[2-methyl-4-oxo-1-(oxolan-2-ylmethyl)-6,7-dihydro-5H-indol-3-yl]-N-(thiophen-3-ylmethyl)acetamide
• 别名: 2-[2-methyl-4-oxo-1-(tetrahydro-2-furanylmethyl)-4,5,6,7-tetrahydro-1H-indol-3-yl]-N-(3-thienylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.291069
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5263257
• LogD (pH = 7.4): 2.5263257
• Log P: 2.5263257
• 摩尔折射率: 107.163 cm^3
• 极化性: 40.57511 Å^3
• 极化表面积: 60.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.3
• LOG S: -5.49
• 极化表面积: 60.33 Å^2
• 可自由旋转的化学键: 6