2-(2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]acetamide

• ChemBase编号: 321783
• 分子式: C24H32N2O6
• 平均质量: 444.52068
• 单一同位素质量: 444.22603675
• SMILES: N1(Cc2c(OC(C1)CC)ccc(c2)OC)CC(=O)NCC(COc1cc(OC)ccc1)O
• Canonical SMILES: COc1cccc(c1)OCC(CNC(=O)CN1CC(CC)Oc2c(C1)cc(OC)cc2)O
• InChI: InChI=1S/C24H32N2O6/c1-4-19-14-26(13-17-10-21(30-3)8-9-23(17)32-19)15-24(28)25-12-18(27)16-31-22-7-5-6-20(11-22)29-2/h5-11,18-19,27H,4,12-16H2,1-3H3,(H,25,28)
• InChIKey: JDDQFOQCKNIBJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]acetamide
• IUPAC传统名: 2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]acetamide
• 别名: 2-(2-ethyl-7-methoxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.021573
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.2370089
• LogD (pH = 7.4): 2.0829165
• Log P: 2.1176326
• 摩尔折射率: 120.2823 cm^3
• 极化性: 47.364346 Å^3
• 极化表面积: 89.49 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 3.79
• LOG S: -2.99
• 极化表面积: 89.49 Å^2
• 可自由旋转的化学键: 7