N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide

• ChemBase编号: 479659
• 分子式: C23H24N4O3
• 平均质量: 404.46166
• 单一同位素质量: 404.18484065
• SMILES: c1(c2c(oc1)CCCC2=O)C(=O)NCc1c(N(CCc2ncccc2)C)nccc1
• Canonical SMILES: CN(c1ncccc1CNC(=O)c1coc2c1C(=O)CCC2)CCc1ccccn1
• InChI: InChI=1S/C23H24N4O3/c1-27(13-10-17-7-2-3-11-24-17)22-16(6-5-12-25-22)14-26-23(29)18-15-30-20-9-4-8-19(28)21(18)20/h2-3,5-7,11-12,15H,4,8-10,13-14H2,1H3,(H,26,29)
• InChIKey: GWBZYEQCYOBDKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide
• IUPAC传统名: N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxamide
• 别名: N-[(2-{methyl[2-(2-pyridinyl)ethyl]amino}-3-pyridinyl)methyl]-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide

理论计算性质

JChem

• 极化性: 42.553467 Å^3
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.360135
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3295168
• LogD (pH = 7.4): 2.26396
• Log P: 2.2943676
• 摩尔折射率: 114.6774 cm^3

Provided by Chembridge

• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1
• Log P: 2.26
• LOG S: -4.93