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

• ChemBase编号: 526884
• 分子式: C19H25N7O2
• 平均质量: 383.4475
• 单一同位素质量: 383.20697308
• SMILES: n1(c(nnn1)CN1CCOCC1)CC(=O)NCCc1c([nH]c2c1cccc2)C
• Canonical SMILES: O=C(Cn1nnnc1CN1CCOCC1)NCCc1c(C)[nH]c2c1cccc2
• InChI: InChI=1S/C19H25N7O2/c1-14-15(16-4-2-3-5-17(16)21-14)6-7-20-19(27)13-26-18(22-23-24-26)12-25-8-10-28-11-9-25/h2-5,21H,6-13H2,1H3,(H,20,27)
• InChIKey: HQYIEWKUZXDGLG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.228161
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.34000015
• LogD (pH = 7.4): 0.35475743
• Log P: 0.35494888
• 摩尔折射率: 118.8861 cm^3
• 极化性: 41.22239 Å^3
• 极化表面积: 100.96 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.8
• LOG S: -2.57
• 极化表面积: 100.96 Å^2
• 可自由旋转的化学键: 7