{[2-cyclopropylmethanesulfonyl-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}(methyl)(oxan-4-ylmethyl)amine

• ChemBase编号: 839030
• 分子式: C18H31N3O4S
• 平均质量: 385.52144
• 单一同位素质量: 385.20352749
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN(CC1CCOCC1)C)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC1CC1)CN(CC1CCOCC1)C
• InChI: InChI=1S/C18H31N3O4S/c1-20(12-15-5-8-25-9-6-15)13-17-11-19-18(21(17)7-10-24-2)26(22,23)14-16-3-4-16/h11,15-16H,3-10,12-14H2,1-2H3
• InChIKey: UVEVGNWBPAFMOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-cyclopropylmethanesulfonyl-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}(methyl)(oxan-4-ylmethyl)amine
• IUPAC传统名: {[2-cyclopropylmethanesulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl}(methyl)(oxan-4-ylmethyl)amine
• 别名: 1-[2-[(cyclopropylmethyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]-N-methyl-N-(tetrahydro-2H-pyran-4-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.6776614
• LogD (pH = 7.4): 0.64331144
• Log P: 0.7719861
• 摩尔折射率: 102.0026 cm^3
• 极化性: 40.332092 Å^3
• 极化表面积: 73.66 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: 7
• 质子供体: 0
• Log P: 0.59
• LOG S: 0.04
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 9