5-acetyl-2,4-dimethyl-N-[2-(5-methylfuran-2-yl)-2-(morpholin-4-yl)ethyl]-1H-pyrrole-3-carboxamide

• ChemBase编号: 848250
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)NCC(c1oc(cc1)C)N1CCOCC1
• Canonical SMILES: Cc1ccc(o1)C(N1CCOCC1)CNC(=O)c1c(C)[nH]c(c1C)C(=O)C
• InChI: InChI=1S/C20H27N3O4/c1-12-5-6-17(27-12)16(23-7-9-26-10-8-23)11-21-20(25)18-13(2)19(15(4)24)22-14(18)3/h5-6,16,22H,7-11H2,1-4H3,(H,21,25)
• InChIKey: AXNOPJVWCNTXFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-2,4-dimethyl-N-[2-(5-methylfuran-2-yl)-2-(morpholin-4-yl)ethyl]-1H-pyrrole-3-carboxamide
• IUPAC传统名: 5-acetyl-2,4-dimethyl-N-[2-(5-methylfuran-2-yl)-2-(morpholin-4-yl)ethyl]-1H-pyrrole-3-carboxamide
• 别名: 5-acetyl-2,4-dimethyl-N-[2-(5-methyl-2-furyl)-2-morpholin-4-ylethyl]-1H-pyrrole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.515418
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0606
• LogD (pH = 7.4): 1.1608008
• Log P: 1.1622698
• 摩尔折射率: 104.1801 cm^3
• 极化性: 38.935482 Å^3
• 极化表面积: 87.57 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: 5
• 质子供体: 2
• Log P: 1.38
• LOG S: -3.1
• 极化表面积: 87.57 Å^2
• 可自由旋转的化学键: 6