(3-cyclopentylpropyl)({[2-cyclopropylmethanesulfonyl-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl})methylamine

• ChemBase编号: 416389
• 分子式: C20H35N3O3S
• 平均质量: 397.5752
• 单一同位素质量: 397.239913
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN(CCCC1CCCC1)C)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC1CC1)CN(CCCC1CCCC1)C
• InChI: InChI=1S/C20H35N3O3S/c1-22(11-5-8-17-6-3-4-7-17)15-19-14-21-20(23(19)12-13-26-2)27(24,25)16-18-9-10-18/h14,17-18H,3-13,15-16H2,1-2H3
• InChIKey: XPNCENSVFZIOLB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7144732
• LogD (pH = 7.4): 2.7693968
• Log P: 2.8310974
• 摩尔折射率: 109.1321 cm^3
• 极化性: 43.291065 Å^3
• 极化表面积: 64.43 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: 6
• 质子供体: 0
• Log P: 3.49
• LOG S: -2.31
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 11