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

• ChemBase编号: 373113
• 分子式: C27H31N3O2
• 平均质量: 429.55394
• 单一同位素质量: 429.24162725
• SMILES: N1(C(=O)CCc2ccccc2)Cc2c(OCC1)ccc(c2)CN(Cc1ccncc1)CC
• Canonical SMILES: CCN(Cc1ccncc1)Cc1ccc2c(c1)CN(CCO2)C(=O)CCc1ccccc1
• InChI: InChI=1S/C27H31N3O2/c1-2-29(19-23-12-14-28-15-13-23)20-24-8-10-26-25(18-24)21-30(16-17-32-26)27(31)11-9-22-6-4-3-5-7-22/h3-8,10,12-15,18H,2,9,11,16-17,19-21H2,1H3
• InChIKey: LLAUJPZGJKRWLZ-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-phenylpropan-1-one
• IUPAC传统名: 1-(7-{[ethyl(pyridin-4-ylmethyl)amino]methyl}-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-phenylpropan-1-one
• 别名: N-{[4-(3-phenylpropanoyl)-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): 1.1515559
• LogD (pH = 7.4): 2.9221761
• Log P: 3.8962545
• 摩尔折射率: 128.436 cm^3
• 极化性: 49.728264 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.3
• LOG S: -3.7
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7