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

• ChemBase编号: 367000
• 分子式: C16H24N4O4S
• 平均质量: 368.45116
• 单一同位素质量: 368.15182627
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN(Cc1oncc1)C)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC1CC1)CN(Cc1ccno1)C
• InChI: InChI=1S/C16H24N4O4S/c1-19(11-15-5-6-18-24-15)10-14-9-17-16(20(14)7-8-23-2)25(21,22)12-13-3-4-13/h5-6,9,13H,3-4,7-8,10-12H2,1-2H3
• InChIKey: PTJPBVSGHCQPPD-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)(1,2-oxazol-5-ylmethyl)amine
• IUPAC传统名: {[2-cyclopropylmethanesulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl}(methyl)(1,2-oxazol-5-ylmethyl)amine
• 别名: 1-[2-[(cyclopropylmethyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]-N-(5-isoxazolylmethyl)-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.27727816
• LogD (pH = 7.4): 0.358085
• Log P: 0.35921893
• 摩尔折射率: 94.6412 cm^3
• 极化性: 36.78176 Å^3
• 极化表面积: 90.46 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: 8
• 质子供体: 0
• Log P: 0.08
• LOG S: 0.12
• 极化表面积: 90.46 Å^2
• 可自由旋转的化学键: 9