(2,1,3-benzoxadiazol-5-ylmethyl)[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]methylamine

• ChemBase编号: 739951
• 分子式: C14H15N5O2
• 平均质量: 285.3012
• 单一同位素质量: 285.12257475
• SMILES: n1c(noc1CN(Cc1cc2c(non2)cc1)C)C1CC1
• Canonical SMILES: CN(Cc1ccc2c(c1)non2)Cc1onc(n1)C1CC1
• InChI: InChI=1S/C14H15N5O2/c1-19(8-13-15-14(18-20-13)10-3-4-10)7-9-2-5-11-12(6-9)17-21-16-11/h2,5-6,10H,3-4,7-8H2,1H3
• InChIKey: FWXBWCIQSYYRCL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5553511
• LogD (pH = 7.4): 2.3376014
• Log P: 2.366583
• 摩尔折射率: 77.2568 cm^3
• 极化性: 29.452536 Å^3
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.43
• LOG S: -0.68
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 5