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

• ChemBase编号: 830949
• 分子式: C18H32N4O4S
• 平均质量: 400.53608
• 单一同位素质量: 400.21442652
• SMILES: c1(n(c(cn1)CN(CCCN1CCOCC1)C)CC1OCCC1)S(=O)(=O)C
• Canonical SMILES: CN(Cc1cnc(n1CC1CCCO1)S(=O)(=O)C)CCCN1CCOCC1
• InChI: InChI=1S/C18H32N4O4S/c1-20(6-4-7-21-8-11-25-12-9-21)14-16-13-19-18(27(2,23)24)22(16)15-17-5-3-10-26-17/h13,17H,3-12,14-15H2,1-2H3
• InChIKey: KXTRXMXBKBOWKT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.310139
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.5022771
• LogD (pH = 7.4): -0.33538824
• Log P: -0.25689888
• 摩尔折射率: 106.0203 cm^3
• 极化性: 41.861576 Å^3
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 0.45
• LOG S: 1.87
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 8