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

• ChemBase编号: 357684
• 分子式: C20H29N3O4S
• 平均质量: 407.52696
• 单一同位素质量: 407.18787742
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN(Cc1c(OC)cccc1)C)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC1CC1)CN(Cc1ccccc1OC)C
• InChI: InChI=1S/C20H29N3O4S/c1-22(13-17-6-4-5-7-19(17)27-3)14-18-12-21-20(23(18)10-11-26-2)28(24,25)15-16-8-9-16/h4-7,12,16H,8-11,13-15H2,1-3H3
• InChIKey: MHSZOXUKMCNLTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-cyclopropylmethanesulfonyl-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}[(2-methoxyphenyl)methyl]methylamine
• IUPAC传统名: {[2-cyclopropylmethanesulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl}[(2-methoxyphenyl)methyl]methylamine
• 别名: 1-[2-[(cyclopropylmethyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]-N-(2-methoxybenzyl)-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.7418513
• LogD (pH = 7.4): 1.9142932
• Log P: 1.9170011
• 摩尔折射率: 109.7849 cm^3
• 极化性: 43.246025 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: 2.02
• LOG S: -0.98
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 9