4-{[5-(2-chlorophenyl)furan-2-yl]methyl}-9-methoxy-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 495333
• 分子式: C26H23ClN2O3
• 平均质量: 446.92542
• 单一同位素质量: 446.13972029
• SMILES: c1(oc(cc1)CN1Cc2c(c(cc(c2)c2cnccc2)OC)OCC1)c1c(Cl)cccc1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1ccc(o1)c1ccccc1Cl)c1cccnc1
• InChI: InChI=1S/C26H23ClN2O3/c1-30-25-14-19(18-5-4-10-28-15-18)13-20-16-29(11-12-31-26(20)25)17-21-8-9-24(32-21)22-6-2-3-7-23(22)27/h2-10,13-15H,11-12,16-17H2,1H3
• InChIKey: BLMLKHIXURNCJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[5-(2-chlorophenyl)furan-2-yl]methyl}-9-methoxy-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-{[5-(2-chlorophenyl)furan-2-yl]methyl}-9-methoxy-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-{[5-(2-chlorophenyl)-2-furyl]methyl}-9-methoxy-7-(3-pyridinyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9540715
• LogD (pH = 7.4): 4.548941
• Log P: 4.8133187
• 摩尔折射率: 125.3594 cm^3
• 极化性: 51.047607 Å^3
• 极化表面积: 47.73 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: 5
• 质子供体: 0
• Log P: 5.63
• LOG S: -5.16
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 4