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

• ChemBase编号: 696799
• 分子式: C22H31N3O3S
• 平均质量: 417.56484
• 单一同位素质量: 417.20861287
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN(CCc1ccccc1)C)CC1OCCC1
• Canonical SMILES: CN(Cc1cnc(n1CC1CCCO1)S(=O)(=O)CC1CC1)CCc1ccccc1
• InChI: InChI=1S/C22H31N3O3S/c1-24(12-11-18-6-3-2-4-7-18)15-20-14-23-22(29(26,27)17-19-9-10-19)25(20)16-21-8-5-13-28-21/h2-4,6-7,14,19,21H,5,8-13,15-17H2,1H3
• InChIKey: WHNIZZMVEDWOSF-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)(2-phenylethyl)amine
• IUPAC传统名: {[2-cyclopropylmethanesulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl}(methyl)(2-phenylethyl)amine
• 别名: N-{[2-[(cyclopropylmethyl)sulfonyl]-1-(tetrahydro-2-furanylmethyl)-1H-imidazol-5-yl]methyl}-N-methyl-2-phenylethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6977197
• LogD (pH = 7.4): 2.7650719
• Log P: 2.8288982
• 摩尔折射率: 115.2879 cm^3
• 极化性: 45.436234 Å^3
• 极化表面积: 64.43 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: 6
• 质子供体: 0
• Log P: 2.89
• LOG S: -2.35
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 10