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

• ChemBase编号: 518930
• 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)NCCn1ccc2c1cccc2)CN1CCOCC1
• Canonical SMILES: O=C(NCCn1ccc2c1cccc2)CCCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C20H27N7O2/c28-20(21-8-11-26-10-7-17-4-1-2-5-18(17)26)6-3-9-27-19(22-23-24-27)16-25-12-14-29-15-13-25/h1-2,4-5,7,10H,3,6,8-9,11-16H2,(H,21,28)
• InChIKey: BFBIUWSCXBRMLG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.528669
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.6450656
• LogD (pH = 7.4): 0.69268197
• Log P: 0.6933241
• 摩尔折射率: 122.8089 cm^3
• 极化性: 43.142048 Å^3
• 极化表面积: 90.1 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: 8
• 质子供体: 1
• Log P: 1.4
• LOG S: -2.78
• 极化表面积: 90.1 Å^2
• 可自由旋转的化学键: 9