2-(2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-(1-methoxypropan-2-yl)acetamide

• ChemBase编号: 380461
• 分子式: C18H28N2O4
• 平均质量: 336.42592
• 单一同位素质量: 336.20490739
• SMILES: N1(Cc2c(OC(C1)CC)ccc(c2)OC)CC(=O)NC(COC)C
• Canonical SMILES: COCC(NC(=O)CN1CC(CC)Oc2c(C1)cc(OC)cc2)C
• InChI: InChI=1S/C18H28N2O4/c1-5-15-10-20(11-18(21)19-13(2)12-22-3)9-14-8-16(23-4)6-7-17(14)24-15/h6-8,13,15H,5,9-12H2,1-4H3,(H,19,21)
• InChIKey: BTRAFHKFJQTZRE-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-(1-methoxypropan-2-yl)acetamide
• IUPAC传统名: 2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(1-methoxypropan-2-yl)acetamide
• 别名: 2-(2-ethyl-7-methoxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-(2-methoxy-1-methylethyl)acetamide

理论计算性质

JChem

• LogD (pH = 5.5): 0.650635
• LogD (pH = 7.4): 1.586618
• Log P: 1.6311888
• 摩尔折射率: 92.7667 cm^3
• 极化性: 36.480106 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
• Acid pKa: 15.163195
• 质子受体: 5
• 质子供体: 1

Provided by Chembridge

• Log P: 2.9
• LOG S: -1.94
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1