N-{4-[2-(3-methoxyphenyl)azetidine-1-carbonyl]phenyl}-2-methylfuran-3-carboxamide

• ChemBase编号: 773295
• 分子式: C23H22N2O4
• 平均质量: 390.43178
• 单一同位素质量: 390.15795719
• SMILES: N1(C(=O)c2ccc(NC(=O)c3c(occ3)C)cc2)C(CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C1CCN1C(=O)c1ccc(cc1)NC(=O)c1ccoc1C
• InChI: InChI=1S/C23H22N2O4/c1-15-20(11-13-29-15)22(26)24-18-8-6-16(7-9-18)23(27)25-12-10-21(25)17-4-3-5-19(14-17)28-2/h3-9,11,13-14,21H,10,12H2,1-2H3,(H,24,26)
• InChIKey: SFCYRXDOFOOJKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[2-(3-methoxyphenyl)azetidine-1-carbonyl]phenyl}-2-methylfuran-3-carboxamide
• IUPAC传统名: N-{4-[2-(3-methoxyphenyl)azetidine-1-carbonyl]phenyl}-2-methylfuran-3-carboxamide
• 别名: N-(4-{[2-(3-methoxyphenyl)azetidin-1-yl]carbonyl}phenyl)-2-methyl-3-furamide

理论计算性质

JChem

• Acid pKa: 12.211539
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2179334
• LogD (pH = 7.4): 3.2179272
• Log P: 3.2179337
• 摩尔折射率: 111.7688 cm^3
• 极化性: 41.314407 Å^3
• 极化表面积: 71.78 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: 1
• Log P: 3.09
• LOG S: -4.69
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 5