N-{[2-cyclopropylmethanesulfonyl-1-(oxolan-2-ylmethyl)-1H-imidazol-5-yl]methyl}-N-(prop-2-yn-1-yl)cyclohexanamine

• ChemBase编号: 456426
• 分子式: C22H33N3O3S
• 平均质量: 419.58072
• 单一同位素质量: 419.22426293
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN(C1CCCCC1)CC#C)CC1OCCC1
• Canonical SMILES: C#CCN(C1CCCCC1)Cc1cnc(n1CC1CCCO1)S(=O)(=O)CC1CC1
• InChI: InChI=1S/C22H33N3O3S/c1-2-12-24(19-7-4-3-5-8-19)15-20-14-23-22(29(26,27)17-18-10-11-18)25(20)16-21-9-6-13-28-21/h1,14,18-19,21H,3-13,15-17H2
• InChIKey: FOWLVIOURJCKNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-cyclopropylmethanesulfonyl-1-(oxolan-2-ylmethyl)-1H-imidazol-5-yl]methyl}-N-(prop-2-yn-1-yl)cyclohexanamine
• IUPAC传统名: N-{[2-cyclopropylmethanesulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl}-N-(prop-2-yn-1-yl)cyclohexanamine
• 别名: N-{[2-[(cyclopropylmethyl)sulfonyl]-1-(tetrahydro-2-furanylmethyl)-1H-imidazol-5-yl]methyl}-N-2-propyn-1-ylcyclohexanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0029945
• LogD (pH = 7.4): 2.8118424
• Log P: 2.8431175
• 摩尔折射率: 114.5147 cm^3
• 极化性: 45.151352 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.43
• LOG S: -2.72
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 10