1-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-4-phenylazepane

• ChemBase编号: 671986
• 分子式: C18H23N3O
• 平均质量: 297.39472
• 单一同位素质量: 297.18411237
• SMILES: n1c(noc1CN1CCC(c2ccccc2)CCC1)C1CC1
• Canonical SMILES: c1ccc(cc1)C1CCCN(CC1)Cc1onc(n1)C1CC1
• InChI: InChI=1S/C18H23N3O/c1-2-5-14(6-3-1)15-7-4-11-21(12-10-15)13-17-19-18(20-22-17)16-8-9-16/h1-3,5-6,15-16H,4,7-13H2
• InChIKey: DTMHUQUPWWJHEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-4-phenylazepane
• IUPAC传统名: 1-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-4-phenylazepane
• 别名: 1-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-4-phenylazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5916867
• LogD (pH = 7.4): 3.308987
• Log P: 3.7998304
• 摩尔折射率: 87.954 cm^3
• 极化性: 33.35533 Å^3
• 极化表面积: 42.16 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: 4
• 质子供体: 0
• Log P: 3.2
• LOG S: -3.23
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 4