2-(dimethylamino)-1-[7-(hydroxymethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(4-methylphenyl)ethan-1-one

• ChemBase编号: 396277
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: N1(C(=O)C(c2ccc(cc2)C)N(C)C)Cc2c(OCC1)ccc(c2)CO
• Canonical SMILES: OCc1ccc2c(c1)CN(CCO2)C(=O)C(c1ccc(cc1)C)N(C)C
• InChI: InChI=1S/C21H26N2O3/c1-15-4-7-17(8-5-15)20(22(2)3)21(25)23-10-11-26-19-9-6-16(14-24)12-18(19)13-23/h4-9,12,20,24H,10-11,13-14H2,1-3H3
• InChIKey: KDUOXFUXGULBBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-1-[7-(hydroxymethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(4-methylphenyl)ethan-1-one
• IUPAC传统名: 2-(dimethylamino)-1-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(4-methylphenyl)ethanone
• 别名: {4-[(dimethylamino)(4-methylphenyl)acetyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methanol

理论计算性质

JChem

• Acid pKa: 14.991086
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.47577128
• LogD (pH = 7.4): 2.0771306
• Log P: 2.3863401
• 摩尔折射率: 103.0101 cm^3
• 极化性: 39.706837 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.61
• LOG S: -4.01
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4