{[2-cyclopropylmethanesulfonyl-1-(oxolan-2-ylmethyl)-1H-imidazol-5-yl]methyl}(methyl)(1,2-oxazol-3-ylmethyl)amine

• ChemBase编号: 824582
• 分子式: C18H26N4O4S
• 平均质量: 394.48844
• 单一同位素质量: 394.16747633
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN(Cc1nocc1)C)CC1OCCC1
• Canonical SMILES: CN(Cc1cnc(n1CC1CCCO1)S(=O)(=O)CC1CC1)Cc1nocc1
• InChI: InChI=1S/C18H26N4O4S/c1-21(10-15-6-8-26-20-15)11-16-9-19-18(27(23,24)13-14-4-5-14)22(16)12-17-3-2-7-25-17/h6,8-9,14,17H,2-5,7,10-13H2,1H3
• InChIKey: QYZVWEXXZNOFCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-cyclopropylmethanesulfonyl-1-(oxolan-2-ylmethyl)-1H-imidazol-5-yl]methyl}(methyl)(1,2-oxazol-3-ylmethyl)amine
• IUPAC传统名: {[2-cyclopropylmethanesulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl}(methyl)(1,2-oxazol-3-ylmethyl)amine
• 别名: 1-[2-[(cyclopropylmethyl)sulfonyl]-1-(tetrahydro-2-furanylmethyl)-1H-imidazol-5-yl]-N-(3-isoxazolylmethyl)-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.96996725
• LogD (pH = 7.4): 0.98604536
• Log P: 0.9862542
• 摩尔折射率: 101.4527 cm^3
• 极化性: 39.727814 Å^3
• 极化表面积: 90.46 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: 8
• 质子供体: 0
• Log P: 0.54
• LOG S: -0.26
• 极化表面积: 90.46 Å^2
• 可自由旋转的化学键: 9