N-(3-hydroxypropyl)-2-(5-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-[(5-methylthiophen-2-yl)methyl]acetamide

• ChemBase编号: 421728
• 分子式: C20H24N2O3S
• 平均质量: 372.48116
• 单一同位素质量: 372.15076364
• SMILES: C1(=O)Nc2c(C1CC(=O)N(Cc1sc(cc1)C)CCCO)cc(cc2)C
• Canonical SMILES: OCCCN(C(=O)CC1C(=O)Nc2c1cc(C)cc2)Cc1ccc(s1)C
• InChI: InChI=1S/C20H24N2O3S/c1-13-4-7-18-16(10-13)17(20(25)21-18)11-19(24)22(8-3-9-23)12-15-6-5-14(2)26-15/h4-7,10,17,23H,3,8-9,11-12H2,1-2H3,(H,21,25)
• InChIKey: GFWGXNLHJQMIOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxypropyl)-2-(5-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-[(5-methylthiophen-2-yl)methyl]acetamide
• IUPAC传统名: N-(3-hydroxypropyl)-2-(5-methyl-2-oxo-1,3-dihydroindol-3-yl)-N-[(5-methylthiophen-2-yl)methyl]acetamide
• 别名: N-(3-hydroxypropyl)-2-(5-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-[(5-methyl-2-thienyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.864686
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5462673
• LogD (pH = 7.4): 2.5462658
• Log P: 2.5462673
• 摩尔折射率: 104.7991 cm^3
• 极化性: 39.139336 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.65
• LOG S: -4.18
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 7