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

• ChemBase编号: 844603
• 分子式: C22H28N6O2
• 平均质量: 408.49672
• 单一同位素质量: 408.22737417
• SMILES: c1(n(nnn1)CCCC(=O)NCCc1c2c(ccc1)cccc2)CN1CCOCC1
• Canonical SMILES: O=C(NCCc1cccc2c1cccc2)CCCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C22H28N6O2/c29-22(23-11-10-19-7-3-6-18-5-1-2-8-20(18)19)9-4-12-28-21(24-25-26-28)17-27-13-15-30-16-14-27/h1-3,5-8H,4,9-17H2,(H,23,29)
• InChIKey: BUCSPOXSJRXJDD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.62145
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5235177
• LogD (pH = 7.4): 1.5711341
• Log P: 1.5717763
• 摩尔折射率: 128.5545 cm^3
• 极化性: 45.438713 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: 1.89
• LOG S: -2.97
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 9