2-methoxy-1-[9-methoxy-7-(3-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethan-1-one

• ChemBase编号: 461753
• 分子式: C20H23NO5
• 平均质量: 357.40032
• 单一同位素质量: 357.15762284
• SMILES: c12c(c(cc(c2)c2cc(OC)ccc2)OC)OCCN(C1)C(=O)COC
• Canonical SMILES: COCC(=O)N1CCOc2c(C1)cc(cc2OC)c1cccc(c1)OC
• InChI: InChI=1S/C20H23NO5/c1-23-13-19(22)21-7-8-26-20-16(12-21)9-15(11-18(20)25-3)14-5-4-6-17(10-14)24-2/h4-6,9-11H,7-8,12-13H2,1-3H3
• InChIKey: NLPLPTJEVHPOGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-[9-methoxy-7-(3-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethan-1-one
• IUPAC传统名: 2-methoxy-1-[9-methoxy-7-(3-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
• 别名: 9-methoxy-4-(methoxyacetyl)-7-(3-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• Acid pKa: 19.770523
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.970102
• LogD (pH = 7.4): 1.970102
• Log P: 1.970102
• 摩尔折射率: 97.8821 cm^3
• 极化性: 39.197227 Å^3
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.8
• LOG S: -1.91
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 2