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

• ChemBase编号: 579754
• 分子式: C27H37N3O3
• 平均质量: 451.60098
• 单一同位素质量: 451.28349206
• SMILES: N1(C(=O)C2CC(OCC2)C(C)C)Cc2c(OCC1)ccc(c2)CN(Cc1ccncc1)CC
• Canonical SMILES: CCN(Cc1ccncc1)Cc1ccc2c(c1)CN(CCO2)C(=O)C1CCOC(C1)C(C)C
• InChI: InChI=1S/C27H37N3O3/c1-4-29(17-21-7-10-28-11-8-21)18-22-5-6-25-24(15-22)19-30(12-14-33-25)27(31)23-9-13-32-26(16-23)20(2)3/h5-8,10-11,15,20,23,26H,4,9,12-14,16-19H2,1-3H3
• InChIKey: NMMXYTWJOOAFSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl({4-[2-(propan-2-yl)oxane-4-carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)(pyridin-4-ylmethyl)amine
• IUPAC传统名: ethyl({[4-(2-isopropyloxane-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl})(pyridin-4-ylmethyl)amine
• 别名: N-({4-[(2-isopropyltetrahydro-2H-pyran-4-yl)carbonyl]-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): 0.59772325
• LogD (pH = 7.4): 2.3683438
• Log P: 3.3424222
• 摩尔折射率: 131.2782 cm^3
• 极化性: 51.125046 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: 2.29
• LOG S: -3.21
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 5