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

• ChemBase编号: 667342
• 分子式: C20H29N3O3S2
• 平均质量: 423.59256
• 单一同位素质量: 423.1650338
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN(Cc1c(ccs1)C)C)CC1OCCC1
• Canonical SMILES: CN(Cc1cnc(n1CC1CCCO1)S(=O)(=O)CC1CC1)Cc1sccc1C
• InChI: InChI=1S/C20H29N3O3S2/c1-15-7-9-27-19(15)13-22(2)11-17-10-21-20(28(24,25)14-16-5-6-16)23(17)12-18-4-3-8-26-18/h7,9-10,16,18H,3-6,8,11-14H2,1-2H3
• InChIKey: BKZXKXQUBOGGJZ-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-methylthiophen-2-yl)methyl]amine
• IUPAC传统名: {[2-cyclopropylmethanesulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl}(methyl)[(3-methylthiophen-2-yl)methyl]amine
• 别名: 1-[2-[(cyclopropylmethyl)sulfonyl]-1-(tetrahydro-2-furanylmethyl)-1H-imidazol-5-yl]-N-methyl-N-[(3-methyl-2-thienyl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3071337
• LogD (pH = 7.4): 2.9474542
• Log P: 2.9665396
• 摩尔折射率: 112.464 cm^3
• 极化性: 44.1108 Å^3
• 极化表面积: 64.43 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: 6
• 质子供体: 0
• Log P: 2.66
• LOG S: -1.52
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 9