[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]({[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl})methylamine

• ChemBase编号: 718533
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(cc(no1)CN(Cc1cc(Cn2ncnc2)c(cc1)OC)C)C1CC1
• Canonical SMILES: COc1ccc(cc1Cn1cncn1)CN(Cc1noc(c1)C1CC1)C
• InChI: InChI=1S/C19H23N5O2/c1-23(11-17-8-19(26-22-17)15-4-5-15)9-14-3-6-18(25-2)16(7-14)10-24-13-20-12-21-24/h3,6-8,12-13,15H,4-5,9-11H2,1-2H3
• InChIKey: OPAOBVDAXAXUDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-cyclopropyl-1,2-oxazol-3-yl)methyl]({[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl})methylamine
• IUPAC传统名: [(5-cyclopropyl-1,2-oxazol-3-yl)methyl]({[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl})methylamine
• 别名: 1-(5-cyclopropylisoxazol-3-yl)-N-[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)benzyl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.79053557
• LogD (pH = 7.4): 1.9373639
• Log P: 2.0166059
• 摩尔折射率: 111.6295 cm^3
• 极化性: 37.474987 Å^3
• 极化表面积: 69.21 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: 1.57
• LOG S: -2.11
• 极化表面积: 69.21 Å^2
• 可自由旋转的化学键: 8