4-{[2-cyclopropylmethanesulfonyl-1-(oxolan-2-ylmethyl)-1H-imidazol-5-yl]methyl}thiomorpholine

• ChemBase编号: 599321
• 分子式: C17H27N3O3S2
• 平均质量: 385.54458
• 单一同位素质量: 385.14938374
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN1CCSCC1)CC1OCCC1
• Canonical SMILES: O=S(=O)(c1ncc(n1CC1CCCO1)CN1CCSCC1)CC1CC1
• InChI: InChI=1S/C17H27N3O3S2/c21-25(22,13-14-3-4-14)17-18-10-15(11-19-5-8-24-9-6-19)20(17)12-16-2-1-7-23-16/h10,14,16H,1-9,11-13H2
• InChIKey: INVVQAWALBSSJR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.122144
• LogD (pH = 7.4): 1.1761882
• Log P: 1.1769226
• 摩尔折射率: 101.2804 cm^3
• 极化性: 40.125744 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.45
• LOG S: -1.04
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 7