2-[(7-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepin-3-yl)methyl]-3,5-dimethyl-1,4-dihydropyridin-4-one

• ChemBase编号: 632374
• 分子式: C19H24N2O2
• 平均质量: 312.40606
• 单一同位素质量: 312.18377802
• SMILES: c1(c([nH]cc(c1=O)C)CN1CCc2c(CC1)ccc(c2)OC)C
• Canonical SMILES: COc1ccc2c(c1)CCN(CC2)Cc1[nH]cc(c(=O)c1C)C
• InChI: InChI=1S/C19H24N2O2/c1-13-11-20-18(14(2)19(13)22)12-21-8-6-15-4-5-17(23-3)10-16(15)7-9-21/h4-5,10-11H,6-9,12H2,1-3H3,(H,20,22)
• InChIKey: JXIVKIVSHISGCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(7-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepin-3-yl)methyl]-3,5-dimethyl-1,4-dihydropyridin-4-one
• IUPAC传统名: 2-[(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)methyl]-3,5-dimethyl-1H-pyridin-4-one
• 别名: 2-[(7-methoxy-1,2,4,5-tetrahydro-3H-3-benzazepin-3-yl)methyl]-3,5-dimethylpyridin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 13.837916
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.15838349
• LogD (pH = 7.4): 1.9322339
• Log P: 2.8241134
• 摩尔折射率: 94.5606 cm^3
• 极化性: 35.5863 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.14
• LOG S: -3.15
• 极化表面积: 45.33 Å^2
• 可自由旋转的化学键: 3