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

• ChemBase编号: 394524
• 分子式: C22H31N3O4S
• 平均质量: 433.56424
• 单一同位素质量: 433.20352749
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN(CCOc1ccccc1)C)CC1OCCC1
• Canonical SMILES: CN(Cc1cnc(n1CC1CCCO1)S(=O)(=O)CC1CC1)CCOc1ccccc1
• InChI: InChI=1S/C22H31N3O4S/c1-24(11-13-29-20-6-3-2-4-7-20)15-19-14-23-22(30(26,27)17-18-9-10-18)25(19)16-21-8-5-12-28-21/h2-4,6-7,14,18,21H,5,8-13,15-17H2,1H3
• InChIKey: VYQGONVCYLANDZ-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-phenoxyethyl)amine
• IUPAC传统名: {[2-cyclopropylmethanesulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl}(methyl)(2-phenoxyethyl)amine
• 别名: N-{[2-[(cyclopropylmethyl)sulfonyl]-1-(tetrahydro-2-furanylmethyl)-1H-imidazol-5-yl]methyl}-N-methyl-2-phenoxyethanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.944806
• LogD (pH = 7.4): 2.4475493
• Log P: 2.4598134
• 摩尔折射率: 116.4725 cm^3
• 极化性: 46.20283 Å^3
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.84
• LOG S: -1.43
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 11