N-[2-(2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]-3-methylbutanamide

• ChemBase编号: 389929
• 分子式: C19H30N2O3
• 平均质量: 334.4531
• 单一同位素质量: 334.22564283
• SMILES: c12c(OC(CN(C1)CCNC(=O)CC(C)C)CC)ccc(c2)OC
• Canonical SMILES: CCC1CN(CCNC(=O)CC(C)C)Cc2c(O1)ccc(c2)OC
• InChI: InChI=1S/C19H30N2O3/c1-5-16-13-21(9-8-20-19(22)10-14(2)3)12-15-11-17(23-4)6-7-18(15)24-16/h6-7,11,14,16H,5,8-10,12-13H2,1-4H3,(H,20,22)
• InChIKey: DYHVHTVUDMBMKJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.7103405
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1962496
• LogD (pH = 7.4): 2.6377215
• Log P: 2.820859
• 摩尔折射率: 95.671 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: 3.86
• LOG S: -2.93
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 4