4-[1-(4-fluorophenyl)propan-2-yl]-9-methoxy-7-(6-methoxypyridazin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 390006
• 分子式: C24H26FN3O3
• 平均质量: 423.4799432
• 单一同位素质量: 423.19581993
• SMILES: c12c(c(cc(c2)c2nnc(cc2)OC)OC)OCCN(C1)C(Cc1ccc(F)cc1)C
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(Cc1ccc(cc1)F)C)c1ccc(nn1)OC
• InChI: InChI=1S/C24H26FN3O3/c1-16(12-17-4-6-20(25)7-5-17)28-10-11-31-24-19(15-28)13-18(14-22(24)29-2)21-8-9-23(30-3)27-26-21/h4-9,13-14,16H,10-12,15H2,1-3H3
• InChIKey: CJGDIUYCJSNNAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(4-fluorophenyl)propan-2-yl]-9-methoxy-7-(6-methoxypyridazin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-[1-(4-fluorophenyl)propan-2-yl]-9-methoxy-7-(6-methoxypyridazin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-[2-(4-fluorophenyl)-1-methylethyl]-9-methoxy-7-(6-methoxy-3-pyridazinyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.6385981
• LogD (pH = 7.4): 3.412735
• Log P: 4.272606
• 摩尔折射率: 118.8082 cm^3
• 极化性: 46.21818 Å^3
• 极化表面积: 56.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.58
• LOG S: -4.21
• 极化表面积: 56.71 Å^2
• 可自由旋转的化学键: 4