N-[2-(morpholin-4-yl)ethyl]-4-(1H-1,2,4-triazol-3-yl)benzamide

• ChemBase编号: 514412
• 分子式: C15H19N5O2
• 平均质量: 301.34366
• 单一同位素质量: 301.15387487
• SMILES: n1c(n[nH]c1)c1ccc(C(=O)NCCN2CCOCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)c1n[nH]cn1)NCCN1CCOCC1
• InChI: InChI=1S/C15H19N5O2/c21-15(16-5-6-20-7-9-22-10-8-20)13-3-1-12(2-4-13)14-17-11-18-19-14/h1-4,11H,5-10H2,(H,16,21)(H,17,18,19)
• InChIKey: ISYUATBHBBLMET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(morpholin-4-yl)ethyl]-4-(1H-1,2,4-triazol-3-yl)benzamide
• IUPAC传统名: N-[2-(morpholin-4-yl)ethyl]-4-(1H-1,2,4-triazol-3-yl)benzamide
• 别名: N-(2-morpholin-4-ylethyl)-4-(1H-1,2,4-triazol-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 9.4456
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.07289519
• LogD (pH = 7.4): 0.66418076
• Log P: 0.6845812
• 摩尔折射率: 95.3993 cm^3
• 极化性: 31.908325 Å^3
• 极化表面积: 83.14 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: 5
• 质子供体: 2
• Log P: 0.0
• LOG S: -2.71
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 5