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

• ChemBase编号: 828392
• 分子式: C20H29N3O4S
• 平均质量: 407.52696
• 单一同位素质量: 407.18787742
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN(Cc1oc(cc1)C)C)CC1OCCC1
• Canonical SMILES: CN(Cc1cnc(n1CC1CCCO1)S(=O)(=O)CC1CC1)Cc1ccc(o1)C
• InChI: InChI=1S/C20H29N3O4S/c1-15-5-8-19(27-15)12-22(2)11-17-10-21-20(28(24,25)14-16-6-7-16)23(17)13-18-4-3-9-26-18/h5,8,10,16,18H,3-4,6-7,9,11-14H2,1-2H3
• InChIKey: SUCQQCXKKJDNBE-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)[(5-methylfuran-2-yl)methyl]amine
• IUPAC传统名: {[2-cyclopropylmethanesulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl}(methyl)[(5-methylfuran-2-yl)methyl]amine
• 别名: 1-[2-[(cyclopropylmethyl)sulfonyl]-1-(tetrahydro-2-furanylmethyl)-1H-imidazol-5-yl]-N-methyl-N-[(5-methyl-2-furyl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.571472
• LogD (pH = 7.4): 1.7962734
• Log P: 1.8000449
• 摩尔折射率: 108.0735 cm^3
• 极化性: 42.336338 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

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.24
• LOG S: -1.67
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 9