N-[2-(1H-indol-3-yl)ethyl]-5-(morpholin-4-ylmethyl)furan-3-carboxamide

• ChemBase编号: 574641
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: c1(cc(oc1)CN1CCOCC1)C(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(c1coc(c1)CN1CCOCC1)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H23N3O3/c24-20(16-11-17(26-14-16)13-23-7-9-25-10-8-23)21-6-5-15-12-22-19-4-2-1-3-18(15)19/h1-4,11-12,14,22H,5-10,13H2,(H,21,24)
• InChIKey: GIBHSMFMDVDQME-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.917705
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6114453
• LogD (pH = 7.4): 1.9363909
• Log P: 1.9426014
• 摩尔折射率: 100.4953 cm^3
• 极化性: 39.19819 Å^3
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.12
• LOG S: -2.73
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 6