N-{4-[cyclopropyl(pyridin-4-ylmethyl)carbamoyl]phenyl}-2-methylfuran-3-carboxamide

• ChemBase编号: 371722
• 分子式: C22H21N3O3
• 平均质量: 375.42044
• 单一同位素质量: 375.15829155
• SMILES: c1(C(=O)Nc2ccc(C(=O)N(C3CC3)Cc3ccncc3)cc2)c(occ1)C
• Canonical SMILES: O=C(N(C1CC1)Cc1ccncc1)c1ccc(cc1)NC(=O)c1ccoc1C
• InChI: InChI=1S/C22H21N3O3/c1-15-20(10-13-28-15)21(26)24-18-4-2-17(3-5-18)22(27)25(19-6-7-19)14-16-8-11-23-12-9-16/h2-5,8-13,19H,6-7,14H2,1H3,(H,24,26)
• InChIKey: POJVFLAMWJSUKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[cyclopropyl(pyridin-4-ylmethyl)carbamoyl]phenyl}-2-methylfuran-3-carboxamide
• IUPAC传统名: N-{4-[cyclopropyl(pyridin-4-ylmethyl)carbamoyl]phenyl}-2-methylfuran-3-carboxamide
• 别名: N-(4-{[cyclopropyl(pyridin-4-ylmethyl)amino]carbonyl}phenyl)-2-methyl-3-furamide

理论计算性质

JChem

• Acid pKa: 12.211562
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5656974
• LogD (pH = 7.4): 2.6736693
• Log P: 2.675295
• 摩尔折射率: 107.7933 cm^3
• 极化性: 39.738922 Å^3
• 极化表面积: 75.44 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: 4
• 质子供体: 1
• Log P: 1.96
• LOG S: -2.31
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 6