[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl][(1-ethyl-1H-indol-4-yl)methyl]methylamine

• ChemBase编号: 460313
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: n1c(noc1CN(Cc1c2ccn(c2ccc1)CC)C)C1CC1
• Canonical SMILES: CCn1ccc2c1cccc2CN(Cc1onc(n1)C1CC1)C
• InChI: InChI=1S/C18H22N4O/c1-3-22-10-9-15-14(5-4-6-16(15)22)11-21(2)12-17-19-18(20-23-17)13-7-8-13/h4-6,9-10,13H,3,7-8,11-12H2,1-2H3
• InChIKey: SLSSRNNTDIRZJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl][(1-ethyl-1H-indol-4-yl)methyl]methylamine
• IUPAC传统名: [(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl][(1-ethylindol-4-yl)methyl]methylamine
• 别名: 1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-[(1-ethyl-1H-indol-4-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1611915
• LogD (pH = 7.4): 3.4367085
• Log P: 3.549611
• 摩尔折射率: 91.9118 cm^3
• 极化性: 35.60534 Å^3
• 极化表面积: 47.09 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: 4
• 质子供体: 0
• Log P: 2.67
• LOG S: -2.74
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 6