1-{7-[1-(dimethylamino)-2-hydroxypropan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}-4-methylpentan-1-one

• ChemBase编号: 364339
• 分子式: C20H32N2O3
• 平均质量: 348.47968
• 单一同位素质量: 348.24129289
• SMILES: N1(C(=O)CCC(C)C)Cc2cc(C(CN(C)C)(O)C)ccc2OCC1
• Canonical SMILES: CC(CCC(=O)N1CCOc2c(C1)cc(cc2)C(CN(C)C)(O)C)C
• InChI: InChI=1S/C20H32N2O3/c1-15(2)6-9-19(23)22-10-11-25-18-8-7-17(12-16(18)13-22)20(3,24)14-21(4)5/h7-8,12,15,24H,6,9-11,13-14H2,1-5H3
• InChIKey: MIYGESWTSZEVIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{7-[1-(dimethylamino)-2-hydroxypropan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}-4-methylpentan-1-one
• IUPAC传统名: 1-{7-[1-(dimethylamino)-2-hydroxypropan-2-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl}-4-methylpentan-1-one
• 别名: 1-(dimethylamino)-2-[4-(4-methylpentanoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]-2-propanol

理论计算性质

JChem

• Acid pKa: 13.937319
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8018551
• LogD (pH = 7.4): 0.876099
• Log P: 2.2806716
• 摩尔折射率: 100.887 cm^3
• 极化性: 39.39962 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.99
• LOG S: -2.67
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4