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

• ChemBase编号: 407860
• 分子式: C20H29N3O3S
• 平均质量: 391.52756
• 单一同位素质量: 391.1929628
• SMILES: c1(n(c(cn1)CN(C1c2c(CCC1)cccc2)C)CCCOC)S(=O)(=O)C
• Canonical SMILES: COCCCn1c(cnc1S(=O)(=O)C)CN(C1CCCc2c1cccc2)C
• InChI: InChI=1S/C20H29N3O3S/c1-22(19-11-6-9-16-8-4-5-10-18(16)19)15-17-14-21-20(27(3,24)25)23(17)12-7-13-26-2/h4-5,8,10,14,19H,6-7,9,11-13,15H2,1-3H3
• InChIKey: PIDXBECXLSIELJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.311266
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1732644
• LogD (pH = 7.4): 2.1419077
• Log P: 2.1906586
• 摩尔折射率: 108.5099 cm^3
• 极化性: 42.478413 Å^3
• 极化表面积: 64.43 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: 6
• 质子供体: 0
• Log P: 2.4
• LOG S: -1.54
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 6