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

• ChemBase编号: 500341
• 分子式: C20H27N7O2
• 平均质量: 397.47408
• 单一同位素质量: 397.22262314
• SMILES: c1(n(nnn1)CCC(=O)NCCn1c(cc2c1cccc2)C)CN1CCOCC1
• Canonical SMILES: O=C(CCn1nnnc1CN1CCOCC1)NCCn1c(C)cc2c1cccc2
• InChI: InChI=1S/C20H27N7O2/c1-16-14-17-4-2-3-5-18(17)26(16)9-7-21-20(28)6-8-27-19(22-23-24-27)15-25-10-12-29-13-11-25/h2-5,14H,6-13,15H2,1H3,(H,21,28)
• InChIKey: OJXSOWJJGALCJY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.584473
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.5525814
• LogD (pH = 7.4): 0.60353434
• Log P: 0.6042242
• 摩尔折射率: 123.2036 cm^3
• 极化性: 43.063244 Å^3
• 极化表面积: 90.1 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 1.7
• LOG S: -2.74
• 极化表面积: 90.1 Å^2
• 可自由旋转的化学键: 8