N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methyl-2-oxo-1H,2H,5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 616623
• 分子式: C19H20N2O3
• 平均质量: 324.3737
• 单一同位素质量: 324.14739251
• SMILES: c1(c(=O)[nH]c2c(c1)CCC2)C(=O)N(CC1Oc2c(C1)cccc2)C
• Canonical SMILES: O=c1[nH]c2CCCc2cc1C(=O)N(CC1Cc2c(O1)cccc2)C
• InChI: InChI=1S/C19H20N2O3/c1-21(11-14-9-13-5-2-3-8-17(13)24-14)19(23)15-10-12-6-4-7-16(12)20-18(15)22/h2-3,5,8,10,14H,4,6-7,9,11H2,1H3,(H,20,22)
• InChIKey: WJUSXONPXVTPMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methyl-2-oxo-1H,2H,5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methyl-2-oxo-1H,5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methyl-2-oxo-2,5,6,7-tetrahydro-1H-cyclopenta[b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.963406
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4924484
• LogD (pH = 7.4): 1.492345
• Log P: 1.4924501
• 摩尔折射率: 92.0901 cm^3
• 极化性: 34.694714 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.12
• LOG S: -2.52
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 3