{[2-cyclopropylmethanesulfonyl-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}(dicyclopropylmethyl)methylamine

• ChemBase编号: 385363
• 分子式: C19H31N3O3S
• 平均质量: 381.53274
• 单一同位素质量: 381.20861287
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN(C(C1CC1)C1CC1)C)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC1CC1)CN(C(C1CC1)C1CC1)C
• InChI: InChI=1S/C19H31N3O3S/c1-21(18(15-5-6-15)16-7-8-16)12-17-11-20-19(22(17)9-10-25-2)26(23,24)13-14-3-4-14/h11,14-16,18H,3-10,12-13H2,1-2H3
• InChIKey: KWRGDRJWVPTLTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-cyclopropylmethanesulfonyl-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}(dicyclopropylmethyl)methylamine
• IUPAC传统名: {[2-cyclopropylmethanesulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl}(dicyclopropylmethyl)methylamine
• 别名: 1,1-dicyclopropyl-N-{[2-[(cyclopropylmethyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-N-methylmethanamine

理论计算性质

Provided by Chembridge

• LOG S: -0.62
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 10
• 质子受体: 6
• 质子供体: 0
• Log P: 2.06

JChem

• 摩尔折射率: 102.2633 cm^3
• 极化性: 40.73078 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.079707146
• LogD (pH = 7.4): 1.6719258
• Log P: 1.971121