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

• ChemBase编号: 226994
• 分子式: C18H24N2O2
• 平均质量: 300.39536
• 单一同位素质量: 300.18377802
• SMILES: n1(cc(c2c1cccc2)CCC(=O)NCC1CCOCC1)C
• Canonical SMILES: O=C(CCc1cn(c2c1cccc2)C)NCC1CCOCC1
• InChI: InChI=1S/C18H24N2O2/c1-20-13-15(16-4-2-3-5-17(16)20)6-7-18(21)19-12-14-8-10-22-11-9-14/h2-5,13-14H,6-12H2,1H3,(H,19,21)
• InChIKey: ALMRMWVTXTWLDI-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164282904
• PubChem CID: 71754136

理论计算性质

• Acid pKa: 16.103756
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2165203
• LogD (pH = 7.4): 2.216521
• Log P: 2.216521
• 摩尔折射率: 87.9622 cm^3
• 极化性: 35.049446 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

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds