{[2-(cyclopentanesulfonyl)-1-(3-methoxypropyl)-1H-imidazol-5-yl]methyl}(1,4-dioxan-2-ylmethyl)methylamine

• ChemBase编号: 676112
• 分子式: C19H33N3O5S
• 平均质量: 415.54742
• 单一同位素质量: 415.21409217
• SMILES: c1(S(=O)(=O)C2CCCC2)n(c(cn1)CN(CC1OCCOC1)C)CCCOC
• Canonical SMILES: COCCCn1c(cnc1S(=O)(=O)C1CCCC1)CN(CC1COCCO1)C
• InChI: InChI=1S/C19H33N3O5S/c1-21(14-17-15-26-10-11-27-17)13-16-12-20-19(22(16)8-5-9-25-2)28(23,24)18-6-3-4-7-18/h12,17-18H,3-11,13-15H2,1-2H3
• InChIKey: KMMVHVCEWPPSBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(cyclopentanesulfonyl)-1-(3-methoxypropyl)-1H-imidazol-5-yl]methyl}(1,4-dioxan-2-ylmethyl)methylamine
• IUPAC传统名: {[2-(cyclopentanesulfonyl)-3-(3-methoxypropyl)imidazol-4-yl]methyl}(1,4-dioxan-2-ylmethyl)methylamine
• 别名: 1-[2-(cyclopentylsulfonyl)-1-(3-methoxypropyl)-1H-imidazol-5-yl]-N-(1,4-dioxan-2-ylmethyl)-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.590842
• LogD (pH = 7.4): 0.9243177
• Log P: 0.93076396
• 摩尔折射率: 107.7509 cm^3
• 极化性: 42.888996 Å^3
• 极化表面积: 82.89 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 0.89
• LOG S: 0.97
• 极化表面积: 82.89 Å^2
• 可自由旋转的化学键: 9