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

• ChemBase编号: 840063
• 分子式: C20H27N7O2
• 平均质量: 397.47408
• 单一同位素质量: 397.22262314
• SMILES: c1(n(nnn1)CCCC(=O)NCCc1c[nH]c2c1cccc2)CN1CCOCC1
• Canonical SMILES: O=C(NCCc1c[nH]c2c1cccc2)CCCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C20H27N7O2/c28-20(21-8-7-16-14-22-18-5-2-1-4-17(16)18)6-3-9-27-19(23-24-25-27)15-26-10-12-29-13-11-26/h1-2,4-5,14,22H,3,6-13,15H2,(H,21,28)
• InChIKey: VOERRHCFCJKTSG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.470124
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.632803
• LogD (pH = 7.4): 0.6804194
• Log P: 0.6810615
• 摩尔折射率: 123.1908 cm^3
• 极化性: 43.1411 Å^3
• 极化表面积: 100.96 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: 2
• Log P: 0.71
• LOG S: -2.8
• 极化表面积: 100.96 Å^2
• 可自由旋转的化学键: 9