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

• ChemBase编号: 559090
• 分子式: C27H31N3O3
• 平均质量: 445.55334
• 单一同位素质量: 445.23654187
• SMILES: N1(C(=O)CCOc2ccccc2)Cc2c(OCC1)ccc(c2)CN(Cc1ccncc1)CC
• Canonical SMILES: CCN(Cc1ccncc1)Cc1ccc2c(c1)CN(CCO2)C(=O)CCOc1ccccc1
• InChI: InChI=1S/C27H31N3O3/c1-2-29(19-22-10-13-28-14-11-22)20-23-8-9-26-24(18-23)21-30(15-17-33-26)27(31)12-16-32-25-6-4-3-5-7-25/h3-11,13-14,18H,2,12,15-17,19-21H2,1H3
• InChIKey: LYXSMCBMQXECGP-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-phenoxypropan-1-one
• IUPAC传统名: 1-(7-{[ethyl(pyridin-4-ylmethyl)amino]methyl}-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-phenoxypropan-1-one
• 别名: N-{[4-(3-phenoxypropanoyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6265637
• LogD (pH = 7.4): 2.397184
• Log P: 3.3712626
• 摩尔折射率: 129.7746 cm^3
• 极化性: 50.38877 Å^3
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.67
• LOG S: -3.22
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 8