N-{[2-(cycloheptanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-N-methyloxan-4-amine

• ChemBase编号: 719391
• 分子式: C20H35N3O4S
• 平均质量: 413.5746
• 单一同位素质量: 413.23482762
• SMILES: c1(S(=O)(=O)C2CCCCCC2)n(c(cn1)CN(C1CCOCC1)C)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)C1CCCCCC1)CN(C1CCOCC1)C
• InChI: InChI=1S/C20H35N3O4S/c1-22(17-9-12-27-13-10-17)16-18-15-21-20(23(18)11-14-26-2)28(24,25)19-7-5-3-4-6-8-19/h15,17,19H,3-14,16H2,1-2H3
• InChIKey: CCCXZIRTIFXZCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(cycloheptanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-N-methyloxan-4-amine
• IUPAC传统名: N-{[2-(cycloheptanesulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl}-N-methyloxan-4-amine
• 别名: N-{[2-(cycloheptylsulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-N-methyltetrahydro-2H-pyran-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.6588988
• LogD (pH = 7.4): 1.8397886
• Log P: 1.9268365
• 摩尔折射率: 110.7748 cm^3
• 极化性: 44.002155 Å^3
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.59
• LOG S: -0.38
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 7