4-{5-[(4-ethylpiperazin-1-yl)methyl]-1,2-oxazole-3-carbonyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 654451
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(C(=O)N2Cc3c(OCC2)cccc3)noc(c1)CN1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)Cc1onc(c1)C(=O)N1CCOc2c(C1)cccc2
• InChI: InChI=1S/C20H26N4O3/c1-2-22-7-9-23(10-8-22)15-17-13-18(21-27-17)20(25)24-11-12-26-19-6-4-3-5-16(19)14-24/h3-6,13H,2,7-12,14-15H2,1H3
• InChIKey: RAFPOGHYXOVGCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[(4-ethylpiperazin-1-yl)methyl]-1,2-oxazole-3-carbonyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-{5-[(4-ethylpiperazin-1-yl)methyl]-1,2-oxazole-3-carbonyl}-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-({5-[(4-ethylpiperazin-1-yl)methyl]isoxazol-3-yl}carbonyl)-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): -0.7955968
• LogD (pH = 7.4): 0.9354196
• Log P: 1.4822363
• 摩尔折射率: 104.3255 cm^3
• 极化性: 39.441036 Å^3
• 极化表面积: 62.05 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: -0.97
• LOG S: -2.38
• 极化表面积: 62.05 Å^2
• 可自由旋转的化学键: 4