9-methoxy-4-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 457784
• 分子式: C25H26N2O3
• 平均质量: 402.48554
• 单一同位素质量: 402.1943427
• SMILES: c12c(c(cc(c1)c1cnccc1)OC)OCCN(C2)Cc1c(OCC=C)cccc1
• Canonical SMILES: C=CCOc1ccccc1CN1CCOc2c(C1)cc(cc2OC)c1cccnc1
• InChI: InChI=1S/C25H26N2O3/c1-3-12-29-23-9-5-4-7-20(23)17-27-11-13-30-25-22(18-27)14-21(15-24(25)28-2)19-8-6-10-26-16-19/h3-10,14-16H,1,11-13,17-18H2,2H3
• InChIKey: FGMWYGIBWFSQPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-4-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 9-methoxy-4-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-[2-(allyloxy)benzyl]-9-methoxy-7-(3-pyridinyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5645044
• LogD (pH = 7.4): 3.9963224
• Log P: 4.15538
• 摩尔折射率: 118.7759 cm^3
• 极化性: 47.330425 Å^3
• 极化表面积: 43.82 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: 5
• 质子供体: 0
• Log P: 4.59
• LOG S: -3.5
• 极化表面积: 43.82 Å^2
• 可自由旋转的化学键: 6