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

• ChemBase编号: 864469
• 分子式: C19H28N6O2
• 平均质量: 372.46462
• 单一同位素质量: 372.22737417
• SMILES: c1(n(nnn1)CCCC(=O)NCCCc1ccccc1)CN1CCOCC1
• Canonical SMILES: O=C(NCCCc1ccccc1)CCCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C19H28N6O2/c26-19(20-10-4-8-17-6-2-1-3-7-17)9-5-11-25-18(21-22-23-25)16-24-12-14-27-15-13-24/h1-3,6-7H,4-5,8-16H2,(H,20,26)
• InChIKey: JWGNBAADEHFTKC-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-(3-phenylpropyl)butanamide
• IUPAC传统名: 4-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-(3-phenylpropyl)butanamide
• 别名: 4-[5-(4-morpholinylmethyl)-1H-tetrazol-1-yl]-N-(3-phenylpropyl)butanamide

理论计算性质

JChem

• Acid pKa: 15.549875
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.9786096
• LogD (pH = 7.4): 1.026226
• Log P: 1.0268681
• 摩尔折射率: 116.7053 cm^3
• 极化性: 39.795532 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.09
• LOG S: -2.39
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 10