N-[(5-fluoro-2,3-dimethyl-1H-indol-7-yl)methyl]-2-methoxypyridine-4-carboxamide

• ChemBase编号: 447201
• 分子式: C18H18FN3O2
• 平均质量: 327.3528232
• 单一同位素质量: 327.13830505
• SMILES: [nH]1c2c(c(c1C)C)cc(cc2CNC(=O)c1cc(ncc1)OC)F
• Canonical SMILES: COc1nccc(c1)C(=O)NCc1cc(F)cc2c1[nH]c(c2C)C
• InChI: InChI=1S/C18H18FN3O2/c1-10-11(2)22-17-13(6-14(19)8-15(10)17)9-21-18(23)12-4-5-20-16(7-12)24-3/h4-8,22H,9H2,1-3H3,(H,21,23)
• InChIKey: SZDYSJVYCMKHBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-fluoro-2,3-dimethyl-1H-indol-7-yl)methyl]-2-methoxypyridine-4-carboxamide
• IUPAC传统名: N-[(5-fluoro-2,3-dimethyl-1H-indol-7-yl)methyl]-2-methoxypyridine-4-carboxamide
• 别名: N-[(5-fluoro-2,3-dimethyl-1H-indol-7-yl)methyl]-2-methoxyisonicotinamide

理论计算性质

JChem

• Acid pKa: 13.720001
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9455683
• LogD (pH = 7.4): 2.9455953
• Log P: 2.9455957
• 摩尔折射率: 90.7593 cm^3
• 极化性: 34.59844 Å^3
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.99
• LOG S: -4.14
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 4