N-[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]-3-(1,2-oxazinan-2-yl)propanamide

• ChemBase编号: 511907
• 分子式: C19H26FN3O2
• 平均质量: 347.4270432
• 单一同位素质量: 347.20090531
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNC(=O)CCN1OCCCC1)F
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)CCN1CCCCO1)F
• InChI: InChI=1S/C19H26FN3O2/c1-3-17-13(2)16-11-15(20)10-14(19(16)22-17)12-21-18(24)6-8-23-7-4-5-9-25-23/h10-11,22H,3-9,12H2,1-2H3,(H,21,24)
• InChIKey: UMSYGMVGHJSXSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]-3-(1,2-oxazinan-2-yl)propanamide
• IUPAC传统名: N-[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]-3-(1,2-oxazinan-2-yl)propanamide
• 别名: N-[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]-3-(1,2-oxazinan-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.177284
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5414515
• LogD (pH = 7.4): 2.5421941
• Log P: 2.5422037
• 摩尔折射率: 96.6146 cm^3
• 极化性: 37.973625 Å^3
• 极化表面积: 57.36 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: 2
• 质子供体: 2
• Log P: 3.87
• LOG S: -3.92
• 极化表面积: 57.36 Å^2
• 可自由旋转的化学键: 5