N-(1-{4-[(2,3-dihydro-1-benzofuran-2-ylmethyl)(methyl)carbamoyl]phenyl}-1H-pyrazol-4-yl)oxane-4-carboxamide

• ChemBase编号: 490817
• 分子式: C26H28N4O4
• 平均质量: 460.52492
• 单一同位素质量: 460.2110554
• SMILES: n1(ncc(c1)NC(=O)C1CCOCC1)c1ccc(C(=O)N(CC2Oc3c(C2)cccc3)C)cc1
• Canonical SMILES: O=C(C1CCOCC1)Nc1cnn(c1)c1ccc(cc1)C(=O)N(CC1Cc2c(O1)cccc2)C
• InChI: InChI=1S/C26H28N4O4/c1-29(17-23-14-20-4-2-3-5-24(20)34-23)26(32)19-6-8-22(9-7-19)30-16-21(15-27-30)28-25(31)18-10-12-33-13-11-18/h2-9,15-16,18,23H,10-14,17H2,1H3,(H,28,31)
• InChIKey: BDJOVDWKPJYRHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{4-[(2,3-dihydro-1-benzofuran-2-ylmethyl)(methyl)carbamoyl]phenyl}-1H-pyrazol-4-yl)oxane-4-carboxamide
• IUPAC传统名: N-(1-{4-[(2,3-dihydro-1-benzofuran-2-ylmethyl)(methyl)carbamoyl]phenyl}pyrazol-4-yl)oxane-4-carboxamide
• 别名: N-[1-(4-{[(2,3-dihydro-1-benzofuran-2-ylmethyl)(methyl)amino]carbonyl}phenyl)-1H-pyrazol-4-yl]tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.694852
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7594688
• LogD (pH = 7.4): 2.759457
• Log P: 2.759478
• 摩尔折射率: 130.4372 cm^3
• 极化性: 49.359055 Å^3
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.37
• LOG S: -6.39
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 6