N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-6-(methoxymethyl)pyridine-2-carboxamide

• ChemBase编号: 729317
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: n1c(C(=O)NCc2c(cc3c(c2)CCC3)OC)cccc1COC
• Canonical SMILES: COCc1cccc(n1)C(=O)NCc1cc2CCCc2cc1OC
• InChI: InChI=1S/C19H22N2O3/c1-23-12-16-7-4-8-17(21-16)19(22)20-11-15-9-13-5-3-6-14(13)10-18(15)24-2/h4,7-10H,3,5-6,11-12H2,1-2H3,(H,20,22)
• InChIKey: HGKWMTAFZNITST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-6-(methoxymethyl)pyridine-2-carboxamide
• IUPAC传统名: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-6-(methoxymethyl)pyridine-2-carboxamide
• 别名: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-6-(methoxymethyl)pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.404122
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7474751
• LogD (pH = 7.4): 2.747476
• Log P: 2.747476
• 摩尔折射率: 92.5061 cm^3
• 极化性: 35.23004 Å^3
• 极化表面积: 60.45 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: 4
• 质子供体: 1
• Log P: 2.64
• LOG S: -3.83
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 6