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

• ChemBase编号: 421168
• 分子式: C21H29N3O3S
• 平均质量: 403.53826
• 单一同位素质量: 403.1929628
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN(Cc1ccccc1)C)CC1OCCC1
• Canonical SMILES: CN(Cc1cnc(n1CC1CCCO1)S(=O)(=O)CC1CC1)Cc1ccccc1
• InChI: InChI=1S/C21H29N3O3S/c1-23(13-17-6-3-2-4-7-17)14-19-12-22-21(28(25,26)16-18-9-10-18)24(19)15-20-8-5-11-27-20/h2-4,6-7,12,18,20H,5,8-11,13-16H2,1H3
• InChIKey: SBPRPIDHIDHRQM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 110.5329 cm^3
• 极化性: 43.670235 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
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0082397
• LogD (pH = 7.4): 2.5272782
• Log P: 2.540237

Provided by Chembridge

• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 9
• 质子受体: 6
• 质子供体: 0
• Log P: 2.56
• LOG S: -1.47