N-(furan-2-ylmethyl)-3-{[(1H-indol-5-yl)carbamoyl]methyl}morpholine-4-carboxamide

• ChemBase编号: 728242
• 分子式: C20H22N4O4
• 平均质量: 382.41308
• 单一同位素质量: 382.1641052
• SMILES: N1(C(=O)NCc2occc2)C(CC(=O)Nc2cc3c([nH]cc3)cc2)COCC1
• Canonical SMILES: O=C(CC1COCCN1C(=O)NCc1ccco1)Nc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C20H22N4O4/c25-19(23-15-3-4-18-14(10-15)5-6-21-18)11-16-13-27-9-7-24(16)20(26)22-12-17-2-1-8-28-17/h1-6,8,10,16,21H,7,9,11-13H2,(H,22,26)(H,23,25)
• InChIKey: ISXMGUNDWHTGMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-3-{[(1H-indol-5-yl)carbamoyl]methyl}morpholine-4-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-3-{[(1H-indol-5-yl)carbamoyl]methyl}morpholine-4-carboxamide
• 别名: N-(2-furylmethyl)-3-[2-(1H-indol-5-ylamino)-2-oxoethyl]-4-morpholinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.783555
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.1812407
• LogD (pH = 7.4): 1.1812404
• Log P: 1.1812407
• 摩尔折射率: 103.7287 cm^3
• 极化性: 40.23343 Å^3
• 极化表面积: 99.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.59
• LOG S: -2.49
• 极化表面积: 99.6 Å^2
• 可自由旋转的化学键: 5