N-[(3,4-dimethoxyphenyl)methyl]-2-(2,7-dimethyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetamide

• ChemBase编号: 533867
• 分子式: C22H28N2O4
• 平均质量: 384.46872
• 单一同位素质量: 384.20490739
• SMILES: N1(Cc2c(OC(C1)C)ccc(c2)C)CC(=O)NCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CNC(=O)CN2CC(C)Oc3c(C2)cc(C)cc3)ccc1OC
• InChI: InChI=1S/C22H28N2O4/c1-15-5-7-19-18(9-15)13-24(12-16(2)28-19)14-22(25)23-11-17-6-8-20(26-3)21(10-17)27-4/h5-10,16H,11-14H2,1-4H3,(H,23,25)
• InChIKey: QXSIOJSYESBPRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-dimethoxyphenyl)methyl]-2-(2,7-dimethyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetamide
• IUPAC传统名: N-[(3,4-dimethoxyphenyl)methyl]-2-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide
• 别名: N-(3,4-dimethoxybenzyl)-2-(2,7-dimethyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.08329
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5891337
• LogD (pH = 7.4): 2.7392802
• Log P: 2.8192902
• 摩尔折射率: 108.8974 cm^3
• 极化性: 42.28875 Å^3
• 极化表面积: 60.03 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: 3.59
• LOG S: -3.41
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 4