N-(diphenylmethyl)-4-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]butanamide

• ChemBase编号: 625472
• 分子式: C23H28N6O2
• 平均质量: 420.50742
• 单一同位素质量: 420.22737417
• SMILES: c1(n(nnn1)CCCC(=O)NC(c1ccccc1)c1ccccc1)CN1CCOCC1
• Canonical SMILES: O=C(NC(c1ccccc1)c1ccccc1)CCCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C23H28N6O2/c30-22(24-23(19-8-3-1-4-9-19)20-10-5-2-6-11-20)12-7-13-29-21(25-26-27-29)18-28-14-16-31-17-15-28/h1-6,8-11,23H,7,12-18H2,(H,24,30)
• InChIKey: WWHLQXAWVUIHDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(diphenylmethyl)-4-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]butanamide
• IUPAC传统名: N-(diphenylmethyl)-4-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]butanamide
• 别名: N-(diphenylmethyl)-4-[5-(4-morpholinylmethyl)-1H-tetrazol-1-yl]butanamide

理论计算性质

JChem

• Acid pKa: 13.156747
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.02962
• LogD (pH = 7.4): 2.0772357
• Log P: 2.0778785
• 摩尔折射率: 131.6321 cm^3
• 极化性: 45.687664 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.93
• LOG S: -3.33
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 9