4-[(1E)-3-(8-methoxy-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)prop-1-en-1-yl]-N,N-dimethylaniline

• ChemBase编号: 504504
• 分子式: C22H28N2O2
• 平均质量: 352.46992
• 单一同位素质量: 352.21507815
• SMILES: c12c(CN(CC(O1)C)C/C=C/c1ccc(N(C)C)cc1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)OC(C)CN(C2)C/C=C/c1ccc(cc1)N(C)C
• InChI: InChI=1S/C22H28N2O2/c1-17-15-24(16-19-9-12-21(25-4)14-22(19)26-17)13-5-6-18-7-10-20(11-8-18)23(2)3/h5-12,14,17H,13,15-16H2,1-4H3/b6-5+
• InChIKey: HBKNDZBCMMVHJS-AATRIKPKSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1E)-3-(8-methoxy-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)prop-1-en-1-yl]-N,N-dimethylaniline
• IUPAC传统名: 4-[(1E)-3-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)prop-1-en-1-yl]-N,N-dimethylaniline
• 别名: 4-[(1E)-3-(8-methoxy-2-methyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-1-propen-1-yl]-N,N-dimethylaniline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.176796
• LogD (pH = 7.4): 3.8910923
• Log P: 4.2867827
• 摩尔折射率: 109.3367 cm^3
• 极化性: 41.48336 Å^3
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.91
• LOG S: -4.17
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 3