1-[2-(naphthalen-1-ylmethyl)morpholin-4-yl]-4-(1H-1,2,4-triazol-1-yl)butan-1-one

• ChemBase编号: 342975
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: N1(C(=O)CCCn2ncnc2)CC(Cc2c3c(ccc2)cccc3)OCC1
• Canonical SMILES: O=C(N1CCOC(C1)Cc1cccc2c1cccc2)CCCn1cncn1
• InChI: InChI=1S/C21H24N4O2/c26-21(9-4-10-25-16-22-15-23-25)24-11-12-27-19(14-24)13-18-7-3-6-17-5-1-2-8-20(17)18/h1-3,5-8,15-16,19H,4,9-14H2
• InChIKey: RUDNLFXVASZWOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(naphthalen-1-ylmethyl)morpholin-4-yl]-4-(1H-1,2,4-triazol-1-yl)butan-1-one
• IUPAC传统名: 1-[2-(naphthalen-1-ylmethyl)morpholin-4-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
• 别名: 2-(1-naphthylmethyl)-4-[4-(1H-1,2,4-triazol-1-yl)butanoyl]morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2022855
• LogD (pH = 7.4): 2.2025275
• Log P: 2.2025306
• 摩尔折射率: 115.8526 cm^3
• 极化性: 41.09704 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.82
• LOG S: -3.44
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6