1-(7-{[ethyl(pyridin-4-ylmethyl)amino]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-3,3-dimethylbutan-1-one

• ChemBase编号: 856383
• 分子式: C24H33N3O2
• 平均质量: 395.53772
• 单一同位素质量: 395.25727731
• SMILES: N1(C(=O)CC(C)(C)C)Cc2c(OCC1)ccc(c2)CN(Cc1ccncc1)CC
• Canonical SMILES: CCN(Cc1ccncc1)Cc1ccc2c(c1)CN(CCO2)C(=O)CC(C)(C)C
• InChI: InChI=1S/C24H33N3O2/c1-5-26(16-19-8-10-25-11-9-19)17-20-6-7-22-21(14-20)18-27(12-13-29-22)23(28)15-24(2,3)4/h6-11,14H,5,12-13,15-18H2,1-4H3
• InChIKey: VSXBVDJIAUYAID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(7-{[ethyl(pyridin-4-ylmethyl)amino]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-3,3-dimethylbutan-1-one
• IUPAC传统名: 1-(7-{[ethyl(pyridin-4-ylmethyl)amino]methyl}-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3,3-dimethylbutan-1-one
• 别名: N-{[4-(3,3-dimethylbutanoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}-N-(4-pyridinylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.604818
• LogD (pH = 7.4): 2.3754382
• Log P: 3.3495169
• 摩尔折射率: 117.3647 cm^3
• 极化性: 45.645008 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.06
• LOG S: -3.19
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6