(2,1,3-benzoxadiazol-5-ylmethyl)[(1-butyl-2-cyclobutylmethanesulfonyl-1H-imidazol-5-yl)methyl]methylamine

• ChemBase编号: 339449
• 分子式: C21H29N5O3S
• 平均质量: 431.55166
• 单一同位素质量: 431.19911081
• SMILES: c1(S(=O)(=O)CC2CCC2)n(c(cn1)CN(Cc1cc2c(non2)cc1)C)CCCC
• Canonical SMILES: CCCCn1c(cnc1S(=O)(=O)CC1CCC1)CN(Cc1ccc2c(c1)non2)C
• InChI: InChI=1S/C21H29N5O3S/c1-3-4-10-26-18(12-22-21(26)30(27,28)15-16-6-5-7-16)14-25(2)13-17-8-9-19-20(11-17)24-29-23-19/h8-9,11-12,16H,3-7,10,13-15H2,1-2H3
• InChIKey: VVFHNGZTZUTAQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,1,3-benzoxadiazol-5-ylmethyl)[(1-butyl-2-cyclobutylmethanesulfonyl-1H-imidazol-5-yl)methyl]methylamine
• IUPAC传统名: (2,1,3-benzoxadiazol-5-ylmethyl)[(3-butyl-2-cyclobutylmethanesulfonylimidazol-4-yl)methyl]methylamine
• 别名: (2,1,3-benzoxadiazol-5-ylmethyl)({1-butyl-2-[(cyclobutylmethyl)sulfonyl]-1H-imidazol-5-yl}methyl)methylamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.8900304
• LogD (pH = 7.4): 3.2334123
• Log P: 3.2401383
• 摩尔折射率: 116.8296 cm^3
• 极化性: 46.350227 Å^3
• 极化表面积: 94.12 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 4.08
• LOG S: -1.7
• 极化表面积: 94.12 Å^2
• 可自由旋转的化学键: 8