N-methyl-2-(morpholin-4-yl)-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}benzamide

• ChemBase编号: 790113
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: c1(n(cnn1)C(C)C)CN(C(=O)c1c(N2CCOCC2)cccc1)C
• Canonical SMILES: CN(C(=O)c1ccccc1N1CCOCC1)Cc1nncn1C(C)C
• InChI: InChI=1S/C18H25N5O2/c1-14(2)23-13-19-20-17(23)12-21(3)18(24)15-6-4-5-7-16(15)22-8-10-25-11-9-22/h4-7,13-14H,8-12H2,1-3H3
• InChIKey: SLEVTQIWXLXILY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(morpholin-4-yl)-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}benzamide
• IUPAC传统名: N-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-N-methyl-2-(morpholin-4-yl)benzamide
• 别名: N-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-N-methyl-2-(4-morpholinyl)benzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8764461
• LogD (pH = 7.4): 0.8765572
• Log P: 0.8765586
• 摩尔折射率: 99.6076 cm^3
• 极化性: 36.302418 Å^3
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.42
• LOG S: -2.66
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 5