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

• ChemBase编号: 329452
• 分子式: C20H32N2O3
• 平均质量: 348.47968
• 单一同位素质量: 348.24129289
• SMILES: c12c(OC(CN(C1)CCNC(=O)CC(CC)C)CC)ccc(c2)OC
• Canonical SMILES: CCC(CC(=O)NCCN1CC(CC)Oc2c(C1)cc(OC)cc2)C
• InChI: InChI=1S/C20H32N2O3/c1-5-15(3)11-20(23)21-9-10-22-13-16-12-18(24-4)7-8-19(16)25-17(6-2)14-22/h7-8,12,15,17H,5-6,9-11,13-14H2,1-4H3,(H,21,23)
• InChIKey: FANRPCSHUCQHGO-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-methylpentanamide
• IUPAC传统名: N-[2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-3-methylpentanamide
• 别名: N-[2-(2-ethyl-7-methoxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)ethyl]-3-methylpentanamide

理论计算性质

Provided by Chembridge

• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 4.24
• LOG S: -3.19

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 15.752991
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6408184
• LogD (pH = 7.4): 3.0822902
• Log P: 3.2654276
• 摩尔折射率: 100.272 cm^3
• 极化性: 39.46261 Å^3
• 极化表面积: 50.8 Å^2