N-(9H-fluoren-9-yl)-5-(morpholin-4-ylmethyl)furan-3-carboxamide

• ChemBase编号: 418431
• 分子式: C23H22N2O3
• 平均质量: 374.43238
• 单一同位素质量: 374.16304257
• SMILES: c1(C(=O)NC2c3c(c4c2cccc4)cccc3)cc(oc1)CN1CCOCC1
• Canonical SMILES: O=C(c1coc(c1)CN1CCOCC1)NC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C23H22N2O3/c26-23(16-13-17(28-15-16)14-25-9-11-27-12-10-25)24-22-20-7-3-1-5-18(20)19-6-2-4-8-21(19)22/h1-8,13,15,22H,9-12,14H2,(H,24,26)
• InChIKey: MTUQJGIMGOGSSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(9H-fluoren-9-yl)-5-(morpholin-4-ylmethyl)furan-3-carboxamide
• IUPAC传统名: N-(9H-fluoren-9-yl)-5-(morpholin-4-ylmethyl)furan-3-carboxamide
• 别名: N-9H-fluoren-9-yl-5-(4-morpholinylmethyl)-3-furamide

理论计算性质

JChem

• Acid pKa: 13.243451
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6827273
• LogD (pH = 7.4): 3.0071998
• Log P: 3.013398
• 摩尔折射率: 108.0148 cm^3
• 极化性: 42.37406 Å^3
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.45
• LOG S: -5.13
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 4