N-{[1-butyl-2-(ethanesulfonyl)-1H-imidazol-5-yl]methyl}-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine

• ChemBase编号: 450597
• 分子式: C21H31N3O2S
• 平均质量: 389.55474
• 单一同位素质量: 389.21369825
• SMILES: c1(n(c(cn1)CN(C1c2c(CCC1)cccc2)C)CCCC)S(=O)(=O)CC
• Canonical SMILES: CCCCn1c(cnc1S(=O)(=O)CC)CN(C1CCCc2c1cccc2)C
• InChI: InChI=1S/C21H31N3O2S/c1-4-6-14-24-18(15-22-21(24)27(25,26)5-2)16-23(3)20-13-9-11-17-10-7-8-12-19(17)20/h7-8,10,12,15,20H,4-6,9,11,13-14,16H2,1-3H3
• InChIKey: NRSFMHHZTGHRLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-butyl-2-(ethanesulfonyl)-1H-imidazol-5-yl]methyl}-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
• IUPAC传统名: N-{[3-butyl-2-(ethanesulfonyl)imidazol-4-yl]methyl}-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
• 别名: N-{[1-butyl-2-(ethylsulfonyl)-1H-imidazol-5-yl]methyl}-N-methyl-1,2,3,4-tetrahydro-1-naphthalenamine

理论计算性质

JChem

• Acid pKa: 19.793205
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9942977
• LogD (pH = 7.4): 3.9619517
• Log P: 4.0105705
• 摩尔折射率: 111.1402 cm^3
• 极化性: 43.622936 Å^3
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.43
• LOG S: -2.86
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 5