6-[2-({[3-(1H-pyrazol-1-ylmethyl)phenyl]formamido}methyl)-2,3-dihydro-1-benzofuran-7-yl]pyridine-3-carboxamide

• ChemBase编号: 315965
• 分子式: C26H23N5O3
• 平均质量: 453.49252
• 单一同位素质量: 453.18008962
• SMILES: c12c(c3ncc(C(=O)N)cc3)cccc2CC(O1)CNC(=O)c1cc(Cn2nccc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)Cn1cccn1)NCC1Cc2c(O1)c(ccc2)c1ccc(cn1)C(=O)N
• InChI: InChI=1S/C26H23N5O3/c27-25(32)20-8-9-23(28-14-20)22-7-2-5-18-13-21(34-24(18)22)15-29-26(33)19-6-1-4-17(12-19)16-31-11-3-10-30-31/h1-12,14,21H,13,15-16H2,(H2,27,32)(H,29,33)
• InChIKey: UQVZFLMXQFJYHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-({[3-(1H-pyrazol-1-ylmethyl)phenyl]formamido}methyl)-2,3-dihydro-1-benzofuran-7-yl]pyridine-3-carboxamide
• IUPAC传统名: 6-[2-({[3-(pyrazol-1-ylmethyl)phenyl]formamido}methyl)-2,3-dihydro-1-benzofuran-7-yl]pyridine-3-carboxamide
• 别名: 6-[2-({[3-(1H-pyrazol-1-ylmethyl)benzoyl]amino}methyl)-2,3-dihydro-1-benzofuran-7-yl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.400805
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.609273
• LogD (pH = 7.4): 2.60964
• Log P: 2.6096442
• 摩尔折射率: 138.7668 cm^3
• 极化性: 49.270687 Å^3
• 极化表面积: 112.13 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.64
• LOG S: -6.22
• 极化表面积: 112.13 Å^2
• 可自由旋转的化学键: 7