4-cyclopentyl-9-methoxy-7-(6-methoxypyridazin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 493482
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c12c(c(cc(c2)c2nnc(cc2)OC)OC)OCCN(C1)C1CCCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C1CCCC1)c1ccc(nn1)OC
• InChI: InChI=1S/C20H25N3O3/c1-24-18-12-14(17-7-8-19(25-2)22-21-17)11-15-13-23(9-10-26-20(15)18)16-5-3-4-6-16/h7-8,11-12,16H,3-6,9-10,13H2,1-2H3
• InChIKey: YSWCZWYKNGRFJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclopentyl-9-methoxy-7-(6-methoxypyridazin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-cyclopentyl-9-methoxy-7-(6-methoxypyridazin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-cyclopentyl-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): 0.39571732
• LogD (pH = 7.4): 2.1696928
• Log P: 3.0548966
• 摩尔折射率: 101.2186 cm^3
• 极化性: 40.009354 Å^3
• 极化表面积: 56.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.42
• LOG S: -3.2
• 极化表面积: 56.71 Å^2
• 可自由旋转的化学键: 2