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

• ChemBase编号: 337439
• 分子式: C19H30N2O3
• 平均质量: 334.4531
• 单一同位素质量: 334.22564283
• SMILES: N1(Cc2c(OC(C1)CC)ccc(c2)OC)CC(=O)NCC(CC)C
• Canonical SMILES: CCC(CNC(=O)CN1CC(CC)Oc2c(C1)cc(OC)cc2)C
• InChI: InChI=1S/C19H30N2O3/c1-5-14(3)10-20-19(22)13-21-11-15-9-17(23-4)7-8-18(15)24-16(6-2)12-21/h7-9,14,16H,5-6,10-13H2,1-4H3,(H,20,22)
• InChIKey: OAKOKLXGVRXIGF-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-methylbutyl)acetamide
• IUPAC传统名: 2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(2-methylbutyl)acetamide
• 别名: 2-(2-ethyl-7-methoxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-(2-methylbutyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.500113
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9803982
• LogD (pH = 7.4): 2.907024
• Log P: 2.9504611
• 摩尔折射率: 95.6496 cm^3
• 极化性: 37.620686 Å^3
• 极化表面积: 50.8 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: 4
• 质子供体: 1
• Log P: 4.16
• LOG S: -2.71
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 4