{[2-cyclopropylmethanesulfonyl-1-(oxolan-2-ylmethyl)-1H-imidazol-5-yl]methyl}(methyl)[3-(morpholin-4-yl)propyl]amine

• ChemBase编号: 449915
• 分子式: C21H36N4O4S
• 平均质量: 440.59994
• 单一同位素质量: 440.24572665
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN(CCCN1CCOCC1)C)CC1OCCC1
• Canonical SMILES: CN(Cc1cnc(n1CC1CCCO1)S(=O)(=O)CC1CC1)CCCN1CCOCC1
• InChI: InChI=1S/C21H36N4O4S/c1-23(7-3-8-24-9-12-28-13-10-24)15-19-14-22-21(30(26,27)17-18-5-6-18)25(19)16-20-4-2-11-29-20/h14,18,20H,2-13,15-17H2,1H3
• InChIKey: GDXUNBQMEHKJCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-cyclopropylmethanesulfonyl-1-(oxolan-2-ylmethyl)-1H-imidazol-5-yl]methyl}(methyl)[3-(morpholin-4-yl)propyl]amine
• IUPAC传统名: {[2-cyclopropylmethanesulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl}(methyl)[3-(morpholin-4-yl)propyl]amine
• 别名: N-{[2-[(cyclopropylmethyl)sulfonyl]-1-(tetrahydro-2-furanylmethyl)-1H-imidazol-5-yl]methyl}-N-methyl-3-(4-morpholinyl)-1-propanamine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.56834084
• LogD (pH = 7.4): 0.59757775
• Log P: 0.6758676
• 摩尔折射率: 117.8793 cm^3
• 极化性: 46.64692 Å^3
• 极化表面积: 76.9 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: 8
• 质子供体: 0
• Log P: 1.43
• LOG S: 0.7
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 11