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

• ChemBase编号: 425670
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: c1(C(=O)NCc2cc3c(c([nH]c3cc2)CC)C)cc(oc1)CN1CCOCC1
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2)CNC(=O)c1coc(c1)CN1CCOCC1
• InChI: InChI=1S/C22H27N3O3/c1-3-20-15(2)19-10-16(4-5-21(19)24-20)12-23-22(26)17-11-18(28-14-17)13-25-6-8-27-9-7-25/h4-5,10-11,14,24H,3,6-9,12-13H2,1-2H3,(H,23,26)
• InChIKey: SKKWUHHNAJSZGB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.878841
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5584688
• LogD (pH = 7.4): 2.8832395
• Log P: 2.8894453
• 摩尔折射率: 110.4552 cm^3
• 极化性: 42.72229 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: 2.64
• LOG S: -4.24
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 6