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

• ChemBase编号: 346775
• 分子式: C26H29N3O3
• 平均质量: 431.52676
• 单一同位素质量: 431.2208918
• SMILES: N1(C(=O)c2ccc(cc2)OC)Cc2c(OCC1)ccc(c2)CN(Cc1ccncc1)CC
• Canonical SMILES: CCN(Cc1ccncc1)Cc1ccc2c(c1)CN(CCO2)C(=O)c1ccc(cc1)OC
• InChI: InChI=1S/C26H29N3O3/c1-3-28(17-20-10-12-27-13-11-20)18-21-4-9-25-23(16-21)19-29(14-15-32-25)26(30)22-5-7-24(31-2)8-6-22/h4-13,16H,3,14-15,17-19H2,1-2H3
• InChIKey: DPEGNVCRDNRFIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl({[4-(4-methoxybenzoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl})(pyridin-4-ylmethyl)amine
• IUPAC传统名: ethyl({[4-(4-methoxybenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl})(pyridin-4-ylmethyl)amine
• 别名: N-{[4-(4-methoxybenzoyl)-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): 0.56916857
• LogD (pH = 7.4): 2.33979
• Log P: 3.3138492
• 摩尔折射率: 126.2468 cm^3
• 极化性: 48.322304 Å^3
• 极化表面积: 54.9 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: 5
• 质子供体: 0
• Log P: 3.65
• LOG S: -3.13
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 5