3-phenoxy-N-[1-({[(4-phenyloxan-4-yl)methyl]carbamoyl}methyl)-1H-pyrazol-4-yl]propanamide

• ChemBase编号: 701914
• 分子式: C26H30N4O4
• 平均质量: 462.5408
• 单一同位素质量: 462.22670546
• SMILES: n1(ncc(c1)NC(=O)CCOc1ccccc1)CC(=O)NCC1(c2ccccc2)CCOCC1
• Canonical SMILES: O=C(Nc1cnn(c1)CC(=O)NCC1(CCOCC1)c1ccccc1)CCOc1ccccc1
• InChI: InChI=1S/C26H30N4O4/c31-24(11-14-34-23-9-5-2-6-10-23)29-22-17-28-30(18-22)19-25(32)27-20-26(12-15-33-16-13-26)21-7-3-1-4-8-21/h1-10,17-18H,11-16,19-20H2,(H,27,32)(H,29,31)
• InChIKey: JUTHFBCANTXADS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-phenoxy-N-[1-({[(4-phenyloxan-4-yl)methyl]carbamoyl}methyl)-1H-pyrazol-4-yl]propanamide
• IUPAC传统名: 3-phenoxy-N-[1-({[(4-phenyloxan-4-yl)methyl]carbamoyl}methyl)pyrazol-4-yl]propanamide
• 别名: N-[1-(2-oxo-2-{[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]amino}ethyl)-1H-pyrazol-4-yl]-3-phenoxypropanamide

理论计算性质

JChem

• Acid pKa: 11.771462
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2210236
• LogD (pH = 7.4): 2.2210233
• Log P: 2.221041
• 摩尔折射率: 141.076 cm^3
• 极化性: 49.634525 Å^3
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.52
• LOG S: -5.29
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 10