2,4-dimethoxy-N-[2-(2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]benzamide

• ChemBase编号: 319482
• 分子式: C26H28N2O4
• 平均质量: 432.51152
• 单一同位素质量: 432.20490739
• SMILES: c1(c(cc(cc1)OC)OC)C(=O)NCCN1Cc2c(OC(C1)c1ccccc1)cccc2
• Canonical SMILES: COc1ccc(c(c1)OC)C(=O)NCCN1CC(Oc2c(C1)cccc2)c1ccccc1
• InChI: InChI=1S/C26H28N2O4/c1-30-21-12-13-22(24(16-21)31-2)26(29)27-14-15-28-17-20-10-6-7-11-23(20)32-25(18-28)19-8-4-3-5-9-19/h3-13,16,25H,14-15,17-18H2,1-2H3,(H,27,29)
• InChIKey: VJSOAUPTPOIQLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dimethoxy-N-[2-(2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]benzamide
• IUPAC传统名: 2,4-dimethoxy-N-[2-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]benzamide
• 别名: 2,4-dimethoxy-N-[2-(2-phenyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.2301655
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.070941
• LogD (pH = 7.4): 3.6473844
• Log P: 3.9303813
• 摩尔折射率: 124.3682 cm^3
• 极化性: 48.059326 Å^3
• 极化表面积: 60.03 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: 1
• Log P: 4.75
• LOG S: -5.14
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 5