N-[cyclopropyl(pyridin-2-yl)methyl]-N-methyl-3-(5-methylfuran-2-yl)benzamide

• ChemBase编号: 622150
• 分子式: C22H22N2O2
• 平均质量: 346.42228
• 单一同位素质量: 346.16812795
• SMILES: N(C(=O)c1cc(c2oc(cc2)C)ccc1)(C(C1CC1)c1ncccc1)C
• Canonical SMILES: Cc1ccc(o1)c1cccc(c1)C(=O)N(C(c1ccccn1)C1CC1)C
• InChI: InChI=1S/C22H22N2O2/c1-15-9-12-20(26-15)17-6-5-7-18(14-17)22(25)24(2)21(16-10-11-16)19-8-3-4-13-23-19/h3-9,12-14,16,21H,10-11H2,1-2H3
• InChIKey: BDOSLZVRQAMRFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(pyridin-2-yl)methyl]-N-methyl-3-(5-methylfuran-2-yl)benzamide
• IUPAC传统名: N-[cyclopropyl(pyridin-2-yl)methyl]-N-methyl-3-(5-methylfuran-2-yl)benzamide
• 别名: N-[cyclopropyl(pyridin-2-yl)methyl]-N-methyl-3-(5-methyl-2-furyl)benzamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.7450507
• LogD (pH = 7.4): 3.758898
• Log P: 3.7590778
• 摩尔折射率: 101.2274 cm^3
• 极化性: 39.93132 Å^3
• 极化表面积: 46.34 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: 3
• 质子供体: 0
• Log P: 2.96
• LOG S: -2.95
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 5