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

• ChemBase编号: 445153
• 分子式: C19H35N3O3S
• 平均质量: 385.5645
• 单一同位素质量: 385.239913
• SMILES: c1(S(=O)(=O)CC2CCCCC2)n(c(cn1)CN(CCCC)C)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC1CCCCC1)CN(CCCC)C
• InChI: InChI=1S/C19H35N3O3S/c1-4-5-11-21(2)15-18-14-20-19(22(18)12-13-25-3)26(23,24)16-17-9-7-6-8-10-17/h14,17H,4-13,15-16H2,1-3H3
• InChIKey: GCSXRXNRACIISO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: butyl({[2-cyclohexylmethanesulfonyl-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl})methylamine
• IUPAC传统名: butyl({[2-cyclohexylmethanesulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl})methylamine
• 别名: N-{[2-[(cyclohexylmethyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-N-methyl-1-butanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8904223
• LogD (pH = 7.4): 2.9459944
• Log P: 3.0078044
• 摩尔折射率: 106.3857 cm^3
• 极化性: 42.176422 Å^3
• 极化表面积: 64.43 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: 6
• 质子供体: 0
• Log P: 3.6
• LOG S: -1.87
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 8