N-[(4-fluorophenyl)methyl]-5-(morpholin-4-ylmethyl)-N-(prop-2-en-1-yl)furan-3-carboxamide

• ChemBase编号: 698660
• 分子式: C20H23FN2O3
• 平均质量: 358.4066232
• 单一同位素质量: 358.16927083
• SMILES: c1(C(=O)N(Cc2ccc(F)cc2)CC=C)cc(oc1)CN1CCOCC1
• Canonical SMILES: C=CCN(C(=O)c1coc(c1)CN1CCOCC1)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H23FN2O3/c1-2-7-23(13-16-3-5-18(21)6-4-16)20(24)17-12-19(26-15-17)14-22-8-10-25-11-9-22/h2-6,12,15H,1,7-11,13-14H2
• InChIKey: MPDBHQKYILHCDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-5-(morpholin-4-ylmethyl)-N-(prop-2-en-1-yl)furan-3-carboxamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-5-(morpholin-4-ylmethyl)-N-(prop-2-en-1-yl)furan-3-carboxamide
• 别名: N-allyl-N-(4-fluorobenzyl)-5-(morpholin-4-ylmethyl)-3-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.323152
• LogD (pH = 7.4): 2.6466355
• Log P: 2.652806
• 摩尔折射率: 98.9296 cm^3
• 极化性: 37.117065 Å^3
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.63
• LOG S: -4.06
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 7