N-(1-{[(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)carbamoyl]methyl}-1H-pyrazol-4-yl)-3-phenoxypropanamide

• ChemBase编号: 536971
• 分子式: C24H26N4O4
• 平均质量: 434.48764
• 单一同位素质量: 434.19540533
• SMILES: n1(ncc(c1)NC(=O)CCOc1ccccc1)CC(=O)NCC1c2c(CCO1)cccc2
• Canonical SMILES: O=C(Nc1cnn(c1)CC(=O)NCC1OCCc2c1cccc2)CCOc1ccccc1
• InChI: InChI=1S/C24H26N4O4/c29-23(11-13-31-20-7-2-1-3-8-20)27-19-14-26-28(16-19)17-24(30)25-15-22-21-9-5-4-6-18(21)10-12-32-22/h1-9,14,16,22H,10-13,15,17H2,(H,25,30)(H,27,29)
• InChIKey: XIBSEHYPWBVMDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{[(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)carbamoyl]methyl}-1H-pyrazol-4-yl)-3-phenoxypropanamide
• IUPAC传统名: N-(1-{[(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)carbamoyl]methyl}pyrazol-4-yl)-3-phenoxypropanamide
• 别名: N-(1-{2-[(3,4-dihydro-1H-isochromen-1-ylmethyl)amino]-2-oxoethyl}-1H-pyrazol-4-yl)-3-phenoxypropanamide

理论计算性质

JChem

• Acid pKa: 11.771321
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0645852
• LogD (pH = 7.4): 2.0645847
• Log P: 2.0646026
• 摩尔折射率: 131.9253 cm^3
• 极化性: 45.8756 Å^3
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.65
• LOG S: -5.24
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 9