N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-3-(pyridin-4-yl)propanamide

• ChemBase编号: 694998
• 分子式: C19H22N2O2
• 平均质量: 310.39018
• 单一同位素质量: 310.16812795
• SMILES: c1(c(cc2c(c1)CCC2)OC)CNC(=O)CCc1ccncc1
• Canonical SMILES: COc1cc2CCCc2cc1CNC(=O)CCc1ccncc1
• InChI: InChI=1S/C19H22N2O2/c1-23-18-12-16-4-2-3-15(16)11-17(18)13-21-19(22)6-5-14-7-9-20-10-8-14/h7-12H,2-6,13H2,1H3,(H,21,22)
• InChIKey: PYDKMWDSEAXXJH-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]-3-(pyridin-4-yl)propanamide
• IUPAC传统名: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-3-(pyridin-4-yl)propanamide
• 别名: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-3-pyridin-4-ylpropanamide

理论计算性质

JChem

• Acid pKa: 15.340893
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7125454
• LogD (pH = 7.4): 2.8273702
• Log P: 2.829111
• 摩尔折射率: 90.4856 cm^3
• 极化性: 34.74997 Å^3
• 极化表面积: 51.22 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: 3
• 质子供体: 1
• Log P: 2.41
• LOG S: -2.22
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 6