N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-4-(5-methylfuran-2-yl)benzamide

• ChemBase编号: 738345
• 分子式: C22H22N2O2
• 平均质量: 346.42228
• 单一同位素质量: 346.16812795
• SMILES: c1(oc(cc1)C)c1ccc(C(=O)NCCN2c3c(CC2)cccc3)cc1
• Canonical SMILES: Cc1ccc(o1)c1ccc(cc1)C(=O)NCCN1CCc2c1cccc2
• InChI: InChI=1S/C22H22N2O2/c1-16-6-11-21(26-16)18-7-9-19(10-8-18)22(25)23-13-15-24-14-12-17-4-2-3-5-20(17)24/h2-11H,12-15H2,1H3,(H,23,25)
• InChIKey: SWYIVYBINFRTEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-4-(5-methylfuran-2-yl)benzamide
• IUPAC传统名: N-[2-(2,3-dihydroindol-1-yl)ethyl]-4-(5-methylfuran-2-yl)benzamide
• 别名: N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-4-(5-methyl-2-furyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.604143
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.8969276
• LogD (pH = 7.4): 3.9041557
• Log P: 3.9042487
• 摩尔折射率: 104.5371 cm^3
• 极化性: 40.056816 Å^3
• 极化表面积: 45.48 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: 2
• 质子供体: 1
• Log P: 4.23
• LOG S: -5.34
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 5