3-(2-methyl-1H-indol-1-yl)-N-(oxan-4-ylmethyl)propanamide

• ChemBase编号: 513823
• 分子式: C18H24N2O2
• 平均质量: 300.39536
• 单一同位素质量: 300.18377802
• SMILES: n1(c(cc2c1cccc2)C)CCC(=O)NCC1CCOCC1
• Canonical SMILES: O=C(CCn1c(C)cc2c1cccc2)NCC1CCOCC1
• InChI: InChI=1S/C18H24N2O2/c1-14-12-16-4-2-3-5-17(16)20(14)9-6-18(21)19-13-15-7-10-22-11-8-15/h2-5,12,15H,6-11,13H2,1H3,(H,19,21)
• InChIKey: MBTPWHLDBJQZKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methyl-1H-indol-1-yl)-N-(oxan-4-ylmethyl)propanamide
• IUPAC传统名: 3-(2-methylindol-1-yl)-N-(oxan-4-ylmethyl)propanamide
• 别名: 3-(2-methyl-1H-indol-1-yl)-N-(tetrahydro-2H-pyran-4-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 16.10477
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0487616
• LogD (pH = 7.4): 2.0487616
• Log P: 2.0487616
• 摩尔折射率: 87.9873 cm^3
• 极化性: 35.051826 Å^3
• 极化表面积: 43.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.45
• LOG S: -3.48
• 极化表面积: 43.26 Å^2
• 可自由旋转的化学键: 5