1-[7-(4-hydroxy-1-methylpiperidin-4-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(3-methoxyphenyl)ethan-1-one

• ChemBase编号: 493123
• 分子式: C24H30N2O4
• 平均质量: 410.506
• 单一同位素质量: 410.22055745
• SMILES: N1(C(=O)Cc2cc(OC)ccc2)Cc2cc(C3(CCN(CC3)C)O)ccc2OCC1
• Canonical SMILES: COc1cccc(c1)CC(=O)N1CCOc2c(C1)cc(cc2)C1(O)CCN(CC1)C
• InChI: InChI=1S/C24H30N2O4/c1-25-10-8-24(28,9-11-25)20-6-7-22-19(16-20)17-26(12-13-30-22)23(27)15-18-4-3-5-21(14-18)29-2/h3-7,14,16,28H,8-13,15,17H2,1-2H3
• InChIKey: SOYZSXIWAADQJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(4-hydroxy-1-methylpiperidin-4-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(3-methoxyphenyl)ethan-1-one
• IUPAC传统名: 1-[7-(4-hydroxy-1-methylpiperidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(3-methoxyphenyl)ethanone
• 别名: 4-{4-[(3-methoxyphenyl)acetyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}-1-methyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.987268
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.151152
• LogD (pH = 7.4): 0.609461
• Log P: 1.6722343
• 摩尔折射率: 116.7078 cm^3
• 极化性: 45.256813 Å^3
• 极化表面积: 62.24 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: 5
• 质子供体: 1
• Log P: 2.84
• LOG S: -3.53
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 3