N-{[1-(cyclohexylmethyl)-2-cyclopropylmethanesulfonyl-1H-imidazol-5-yl]methyl}-N-methyloxolan-3-amine

• ChemBase编号: 794871
• 分子式: C20H33N3O3S
• 平均质量: 395.55932
• 单一同位素质量: 395.22426293
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN(C1CCOC1)C)CC1CCCCC1
• Canonical SMILES: CN(C1COCC1)Cc1cnc(n1CC1CCCCC1)S(=O)(=O)CC1CC1
• InChI: InChI=1S/C20H33N3O3S/c1-22(18-9-10-26-14-18)13-19-11-21-20(27(24,25)15-17-7-8-17)23(19)12-16-5-3-2-4-6-16/h11,16-18H,2-10,12-15H2,1H3
• InChIKey: QXQSBBXEVQWHHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(cyclohexylmethyl)-2-cyclopropylmethanesulfonyl-1H-imidazol-5-yl]methyl}-N-methyloxolan-3-amine
• IUPAC传统名: N-{[3-(cyclohexylmethyl)-2-cyclopropylmethanesulfonylimidazol-4-yl]methyl}-N-methyloxolan-3-amine
• 别名: ({1-(cyclohexylmethyl)-2-[(cyclopropylmethyl)sulfonyl]-1H-imidazol-5-yl}methyl)methyl(tetrahydro-3-furanyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9882591
• LogD (pH = 7.4): 2.4037123
• Log P: 2.4126844
• 摩尔折射率: 107.0207 cm^3
• 极化性: 42.56807 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.26
• LOG S: -1.15
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 8