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

• ChemBase编号: 429917
• 分子式: C19H27N3O3S2
• 平均质量: 409.56598
• 单一同位素质量: 409.14938374
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN(Cc1cscc1)C)CC1OCCC1
• Canonical SMILES: CN(Cc1cnc(n1CC1CCCO1)S(=O)(=O)CC1CC1)Cc1cscc1
• InChI: InChI=1S/C19H27N3O3S2/c1-21(10-16-6-8-26-13-16)11-17-9-20-19(27(23,24)14-15-4-5-15)22(17)12-18-3-2-7-25-18/h6,8-9,13,15,18H,2-5,7,10-12,14H2,1H3
• InChIKey: HWKAAEPHPRISLD-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)(thiophen-3-ylmethyl)amine
• IUPAC传统名: {[2-cyclopropylmethanesulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl}(methyl)(thiophen-3-ylmethyl)amine
• 别名: 1-[2-[(cyclopropylmethyl)sulfonyl]-1-(tetrahydro-2-furanylmethyl)-1H-imidazol-5-yl]-N-methyl-N-(3-thienylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9812453
• LogD (pH = 7.4): 2.314246
• Log P: 2.320679
• 摩尔折射率: 107.6387 cm^3
• 极化性: 42.355015 Å^3
• 极化表面积: 64.43 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: 6
• 质子供体: 0
• Log P: 2.21
• LOG S: -1.46
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 9