N-(1-{[(2,1,3-benzoxadiazol-5-ylmethyl)(methyl)carbamoyl]methyl}-1H-pyrazol-4-yl)-3-phenoxypropanamide

• ChemBase编号: 620216
• 分子式: C22H22N6O4
• 平均质量: 434.44788
• 单一同位素质量: 434.17025321
• SMILES: n1(ncc(c1)NC(=O)CCOc1ccccc1)CC(=O)N(Cc1cc2c(non2)cc1)C
• Canonical SMILES: O=C(Nc1cnn(c1)CC(=O)N(Cc1ccc2c(c1)non2)C)CCOc1ccccc1
• InChI: InChI=1S/C22H22N6O4/c1-27(13-16-7-8-19-20(11-16)26-32-25-19)22(30)15-28-14-17(12-23-28)24-21(29)9-10-31-18-5-3-2-4-6-18/h2-8,11-12,14H,9-10,13,15H2,1H3,(H,24,29)
• InChIKey: KNSKETZLMMBZRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{[(2,1,3-benzoxadiazol-5-ylmethyl)(methyl)carbamoyl]methyl}-1H-pyrazol-4-yl)-3-phenoxypropanamide
• IUPAC传统名: N-(1-{[(2,1,3-benzoxadiazol-5-ylmethyl)(methyl)carbamoyl]methyl}pyrazol-4-yl)-3-phenoxypropanamide
• 别名: N-(1-{2-[(2,1,3-benzoxadiazol-5-ylmethyl)(methyl)amino]-2-oxoethyl}-1H-pyrazol-4-yl)-3-phenoxypropanamide

理论计算性质

JChem

• Acid pKa: 11.771688
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5856038
• LogD (pH = 7.4): 1.5856035
• Log P: 1.5856212
• 摩尔折射率: 128.8755 cm^3
• 极化性: 44.962463 Å^3
• 极化表面积: 115.38 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: 8
• 质子供体: 1
• Log P: 2.46
• LOG S: -4.32
• 极化表面积: 115.38 Å^2
• 可自由旋转的化学键: 9