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

• ChemBase编号: 611659
• 分子式: C17H26N4O4S
• 平均质量: 382.47774
• 单一同位素质量: 382.16747633
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN(C(c1nocc1)C)C)CCOC
• Canonical SMILES: COCCn1c(CN(C(c2ccon2)C)C)cnc1S(=O)(=O)CC1CC1
• InChI: InChI=1S/C17H26N4O4S/c1-13(16-6-8-25-19-16)20(2)11-15-10-18-17(21(15)7-9-24-3)26(22,23)12-14-4-5-14/h6,8,10,13-14H,4-5,7,9,11-12H2,1-3H3
• InChIKey: TVXPDKMSYHUXHE-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-(1,2-oxazol-3-yl)ethyl]amine
• IUPAC传统名: {[2-cyclopropylmethanesulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl}(methyl)[1-(1,2-oxazol-3-yl)ethyl]amine
• 别名: N-{[2-[(cyclopropylmethyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-1-(3-isoxazolyl)-N-methylethanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.0601581
• LogD (pH = 7.4): 1.0890726
• Log P: 1.0894539
• 摩尔折射率: 98.7354 cm^3
• 极化性: 38.611332 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: 0.39
• LOG S: -0.13
• 极化表面积: 90.46 Å^2
• 可自由旋转的化学键: 9