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

• ChemBase编号: 534611
• 分子式: C15H20N6O2
• 平均质量: 316.3583
• 单一同位素质量: 316.16477391
• SMILES: n1nn(cn1)Cc1ccc(C(=O)NCCN2CCOCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)Cn1cnnn1)NCCN1CCOCC1
• InChI: InChI=1S/C15H20N6O2/c22-15(16-5-6-20-7-9-23-10-8-20)14-3-1-13(2-4-14)11-21-12-17-18-19-21/h1-4,12H,5-11H2,(H,16,22)
• InChIKey: HETYORUAULEWMS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.013999
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.701158
• LogD (pH = 7.4): -0.06707895
• Log P: -0.048354745
• 摩尔折射率: 99.2159 cm^3
• 极化性: 32.1632 Å^3
• 极化表面积: 85.17 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: 6
• 质子供体: 1
• Log P: -0.78
• LOG S: -2.15
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 6