N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}-4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzamide

• ChemBase编号: 392047
• 分子式: C19H21N7O2
• 平均质量: 379.41574
• 单一同位素质量: 379.17567295
• SMILES: n1nn(cn1)Cc1ccc(C(=O)NCc2c(N3CCOCC3)nccc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)Cn1cnnn1)NCc1cccnc1N1CCOCC1
• InChI: InChI=1S/C19H21N7O2/c27-19(16-5-3-15(4-6-16)13-26-14-22-23-24-26)21-12-17-2-1-7-20-18(17)25-8-10-28-11-9-25/h1-7,14H,8-13H2,(H,21,27)
• InChIKey: TUHKXFNVEYRPIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}-4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzamide
• IUPAC传统名: N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}-4-(1,2,3,4-tetrazol-1-ylmethyl)benzamide
• 别名: N-[(2-morpholin-4-ylpyridin-3-yl)methyl]-4-(1H-tetrazol-1-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.950622
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.4766871
• LogD (pH = 7.4): 1.1203197
• Log P: 1.1423028
• 摩尔折射率: 118.3946 cm^3
• 极化性: 38.62383 Å^3
• 极化表面积: 98.06 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: 0.31
• LOG S: -3.54
• 极化表面积: 98.06 Å^2
• 可自由旋转的化学键: 6