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

• ChemBase编号: 746156
• 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(Cc1cc(OC)ccc1)C)CC1OCCC1
• Canonical SMILES: COc1cccc(c1)CN(Cc1cnc(n1CC1CCCO1)S(=O)(=O)CC1CC1)C
• InChI: InChI=1S/C22H31N3O4S/c1-24(13-18-5-3-6-20(11-18)28-2)14-19-12-23-22(30(26,27)16-17-8-9-17)25(19)15-21-7-4-10-29-21/h3,5-6,11-12,17,21H,4,7-10,13-16H2,1-2H3
• InChIKey: FYFYMFHIPNOGBO-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}[(3-methoxyphenyl)methyl]methylamine
• IUPAC传统名: {[2-cyclopropylmethanesulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl}[(3-methoxyphenyl)methyl]methylamine
• 别名: 1-[2-[(cyclopropylmethyl)sulfonyl]-1-(tetrahydro-2-furanylmethyl)-1H-imidazol-5-yl]-N-(3-methoxybenzyl)-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.9955881
• LogD (pH = 7.4): 2.374772
• Log P: 2.3825657
• 摩尔折射率: 116.9961 cm^3
• 极化性: 46.19825 Å^3
• 极化表面积: 73.66 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: 7
• 质子供体: 0
• Log P: 2.48
• LOG S: -1.31
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 9