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

• ChemBase编号: 778120
• 分子式: C19H27N3O4S
• 平均质量: 393.50038
• 单一同位素质量: 393.17222736
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN(Cc1occc1)C)CC1OCCC1
• Canonical SMILES: CN(Cc1cnc(n1CC1CCCO1)S(=O)(=O)CC1CC1)Cc1ccco1
• InChI: InChI=1S/C19H27N3O4S/c1-21(12-17-4-2-8-25-17)11-16-10-20-19(27(23,24)14-15-6-7-15)22(16)13-18-5-3-9-26-18/h2,4,8,10,15,18H,3,5-7,9,11-14H2,1H3
• InChIKey: QPEWTIKXMCCTCG-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}(furan-2-ylmethyl)methylamine
• IUPAC传统名: {[2-cyclopropylmethanesulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl}(furan-2-ylmethyl)methylamine
• 别名: 1-[2-[(cyclopropylmethyl)sulfonyl]-1-(tetrahydro-2-furanylmethyl)-1H-imidazol-5-yl]-N-(2-furylmethyl)-N-methylmethanamine

理论计算性质

Provided by Chembridge

• Log P: 1.74
• LOG S: -0.87
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 9
• 质子受体: 7
• 质子供体: 0

JChem

• 摩尔折射率: 102.9238 cm^3
• 极化性: 40.57604 Å^3
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4017717
• LogD (pH = 7.4): 1.5973223
• Log P: 1.6004835