2-methyl-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]oxolane-2-carboxamide

• ChemBase编号: 566624
• 分子式: C18H24N2O2
• 平均质量: 300.39536
• 单一同位素质量: 300.18377802
• SMILES: [nH]1c2c(c(c1C)C)cc(cc2CNC(=O)C1(OCCC1)C)C
• Canonical SMILES: Cc1cc(CNC(=O)C2(C)CCCO2)c2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C18H24N2O2/c1-11-8-14(16-15(9-11)12(2)13(3)20-16)10-19-17(21)18(4)6-5-7-22-18/h8-9,20H,5-7,10H2,1-4H3,(H,19,21)
• InChIKey: SRKORBYWTVXQJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]oxolane-2-carboxamide
• IUPAC传统名: 2-methyl-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]oxolane-2-carboxamide
• 别名: 2-methyl-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]tetrahydrofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.420906
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.119425
• LogD (pH = 7.4): 3.119425
• Log P: 3.119425
• 摩尔折射率: 88.7468 cm^3
• 极化性: 34.889404 Å^3
• 极化表面积: 54.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.32
• LOG S: -3.37
• 极化表面积: 54.12 Å^2
• 可自由旋转的化学键: 3