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

• ChemBase编号: 390148
• 分子式: C24H32N2O3
• 平均质量: 396.52248
• 单一同位素质量: 396.24129289
• SMILES: c12c(OC(CN(C1)CCNC(=O)CCCc1ccccc1)CC)ccc(c2)OC
• Canonical SMILES: CCC1CN(CCNC(=O)CCCc2ccccc2)Cc2c(O1)ccc(c2)OC
• InChI: InChI=1S/C24H32N2O3/c1-3-21-18-26(17-20-16-22(28-2)12-13-23(20)29-21)15-14-25-24(27)11-7-10-19-8-5-4-6-9-19/h4-6,8-9,12-13,16,21H,3,7,10-11,14-15,17-18H2,1-2H3,(H,25,27)
• InChIKey: IOIPLJLCHHHTNO-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]-4-phenylbutanamide
• IUPAC传统名: N-[2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-4-phenylbutanamide
• 别名: N-[2-(2-ethyl-7-methoxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)ethyl]-4-phenylbutanamide

理论计算性质

JChem

• Acid pKa: 15.7217045
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4876032
• LogD (pH = 7.4): 3.929075
• Log P: 4.1122127
• 摩尔折射率: 115.8184 cm^3
• 极化性: 45.381226 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.88
• LOG S: -4.2
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7