7-methoxy-3-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-2,3,4,5-tetrahydro-1H-3-benzazepine

• ChemBase编号: 541574
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: n1c(onc1CCOC)CN1CCc2c(CC1)ccc(c2)OC
• Canonical SMILES: COCCc1noc(n1)CN1CCc2c(CC1)ccc(c2)OC
• InChI: InChI=1S/C17H23N3O3/c1-21-10-7-16-18-17(23-19-16)12-20-8-5-13-3-4-15(22-2)11-14(13)6-9-20/h3-4,11H,5-10,12H2,1-2H3
• InChIKey: FYMHLMIUHHKZHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methoxy-3-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-2,3,4,5-tetrahydro-1H-3-benzazepine
• IUPAC传统名: 7-methoxy-3-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-1,2,4,5-tetrahydro-3-benzazepine
• 别名: 7-methoxy-3-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-2,3,4,5-tetrahydro-1H-3-benzazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.33421707
• LogD (pH = 7.4): 1.9157511
• Log P: 2.2011573
• 摩尔折射率: 89.4614 cm^3
• 极化性: 33.54862 Å^3
• 极化表面积: 60.62 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: 2.39
• LOG S: -2.55
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 6