4-{[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)amino]methyl}-2,6-dimethylphenyl acetate

• ChemBase编号: 562702
• 分子式: C21H25NO4
• 平均质量: 355.4275
• 单一同位素质量: 355.17835829
• SMILES: c1(c(cc(cc1C)CNCc1cc2c(OCCCO2)cc1)C)OC(=O)C
• Canonical SMILES: CC(=O)Oc1c(C)cc(cc1C)CNCc1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C21H25NO4/c1-14-9-18(10-15(2)21(14)26-16(3)23)13-22-12-17-5-6-19-20(11-17)25-8-4-7-24-19/h5-6,9-11,22H,4,7-8,12-13H2,1-3H3
• InChIKey: OFQWBCOVZRYKOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)amino]methyl}-2,6-dimethylphenyl acetate
• IUPAC传统名: 4-{[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)amino]methyl}-2,6-dimethylphenyl acetate
• 别名: 4-{[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)amino]methyl}-2,6-dimethylphenyl acetate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.49303904
• LogD (pH = 7.4): 2.0504918
• Log P: 3.4632638
• 摩尔折射率: 100.9562 cm^3
• 极化性: 39.229725 Å^3
• 极化表面积: 56.79 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: 5
• 质子供体: 1
• Log P: 3.1
• LOG S: -3.43
• 极化表面积: 56.79 Å^2
• 可自由旋转的化学键: 6