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

• ChemBase编号: 536786
• 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(CCOc1ccccc1)C)CCOC
• Canonical SMILES: COCCn1c(CN(CCOc2ccccc2)C)cnc1S(=O)(=O)CC1CC1
• InChI: InChI=1S/C20H29N3O4S/c1-22(10-13-27-19-6-4-3-5-7-19)15-18-14-21-20(23(18)11-12-26-2)28(24,25)16-17-8-9-17/h3-7,14,17H,8-13,15-16H2,1-2H3
• InChIKey: IBKXVWWZHGFJJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-cyclopropylmethanesulfonyl-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}(methyl)(2-phenoxyethyl)amine
• IUPAC传统名: {[2-cyclopropylmethanesulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl}(methyl)(2-phenoxyethyl)amine
• 别名: N-{[2-[(cyclopropylmethyl)sulfonyl]-1-(2-methoxyethyl)-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): 1.4789443
• LogD (pH = 7.4): 1.9819729
• Log P: 1.9942489
• 摩尔折射率: 109.2613 cm^3
• 极化性: 43.25039 Å^3
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.38
• LOG S: -1.24
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 11