2-({[2-cyclopropylmethanesulfonyl-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}(methyl)amino)-1-phenylethan-1-ol

• ChemBase编号: 498452
• 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(CC(c1ccccc1)O)C)CCOC
• Canonical SMILES: COCCn1c(CN(CC(c2ccccc2)O)C)cnc1S(=O)(=O)CC1CC1
• InChI: InChI=1S/C20H29N3O4S/c1-22(14-19(24)17-6-4-3-5-7-17)13-18-12-21-20(23(18)10-11-27-2)28(25,26)15-16-8-9-16/h3-7,12,16,19,24H,8-11,13-15H2,1-2H3
• InChIKey: ATDKSRQUIVJBCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[2-cyclopropylmethanesulfonyl-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}(methyl)amino)-1-phenylethan-1-ol
• IUPAC传统名: 2-({[2-cyclopropylmethanesulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl}(methyl)amino)-1-phenylethanol
• 别名: 2-[{[2-[(cyclopropylmethyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}(methyl)amino]-1-phenylethanol

理论计算性质

JChem

• Acid pKa: 14.111447
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7806676
• LogD (pH = 7.4): 1.4250157
• Log P: 1.4443375
• 摩尔折射率: 109.2842 cm^3
• 极化性: 43.1889 Å^3
• 极化表面积: 84.66 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: 1
• Log P: 1.39
• LOG S: -1.85
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 10