[(1-butyl-2-cyclobutylmethanesulfonyl-1H-imidazol-5-yl)methyl](prop-2-en-1-yl)(prop-2-yn-1-yl)amine

• ChemBase编号: 384223
• 分子式: C19H29N3O2S
• 平均质量: 363.51746
• 单一同位素质量: 363.19804818
• SMILES: c1(S(=O)(=O)CC2CCC2)n(c(cn1)CN(CC#C)CC=C)CCCC
• Canonical SMILES: CCCCn1c(cnc1S(=O)(=O)CC1CCC1)CN(CC#C)CC=C
• InChI: InChI=1S/C19H29N3O2S/c1-4-7-13-22-18(15-21(11-5-2)12-6-3)14-20-19(22)25(23,24)16-17-9-8-10-17/h2,6,14,17H,3-4,7-13,15-16H2,1H3
• InChIKey: IBUHRWIVANVHDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-butyl-2-cyclobutylmethanesulfonyl-1H-imidazol-5-yl)methyl](prop-2-en-1-yl)(prop-2-yn-1-yl)amine
• IUPAC传统名: [(3-butyl-2-cyclobutylmethanesulfonylimidazol-4-yl)methyl](prop-2-en-1-yl)prop-2-yn-1-ylamine
• 别名: N-({1-butyl-2-[(cyclobutylmethyl)sulfonyl]-1H-imidazol-5-yl}methyl)-N-2-propyn-1-yl-2-propen-1-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0416806
• LogD (pH = 7.4): 3.1238208
• Log P: 3.1249754
• 摩尔折射率: 102.8831 cm^3
• 极化性: 40.137714 Å^3
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.07
• LOG S: -2.37
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 10