{[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl}(methyl)(quinolin-5-ylmethyl)amine

• ChemBase编号: 365219
• 分子式: C22H23N5O
• 平均质量: 373.45092
• 单一同位素质量: 373.19026038
• SMILES: n1cnn(c1)Cc1c(ccc(c1)CN(Cc1c2c(nccc2)ccc1)C)OC
• Canonical SMILES: COc1ccc(cc1Cn1cncn1)CN(Cc1cccc2c1cccn2)C
• InChI: InChI=1S/C22H23N5O/c1-26(13-18-5-3-7-21-20(18)6-4-10-24-21)12-17-8-9-22(28-2)19(11-17)14-27-16-23-15-25-27/h3-11,15-16H,12-14H2,1-2H3
• InChIKey: SCXAOPRWOQASFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl}(methyl)(quinolin-5-ylmethyl)amine
• IUPAC传统名: {[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl}(methyl)(quinolin-5-ylmethyl)amine
• 别名: 1-[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]-N-methyl-N-(5-quinolinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.08418174
• LogD (pH = 7.4): 1.5228317
• Log P: 3.1049125
• 摩尔折射率: 122.2879 cm^3
• 极化性: 43.41175 Å^3
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.52
• LOG S: -3.07
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 7