N-[1-({methyl[1-(1,2-oxazol-3-yl)ethyl]carbamoyl}methyl)-1H-pyrazol-4-yl]-3-phenoxypropanamide

• ChemBase编号: 435256
• 分子式: C20H23N5O4
• 平均质量: 397.42772
• 单一同位素质量: 397.17500424
• SMILES: n1(ncc(c1)NC(=O)CCOc1ccccc1)CC(=O)N(C(c1nocc1)C)C
• Canonical SMILES: O=C(Nc1cnn(c1)CC(=O)N(C(c1nocc1)C)C)CCOc1ccccc1
• InChI: InChI=1S/C20H23N5O4/c1-15(18-8-11-29-23-18)24(2)20(27)14-25-13-16(12-21-25)22-19(26)9-10-28-17-6-4-3-5-7-17/h3-8,11-13,15H,9-10,14H2,1-2H3,(H,22,26)
• InChIKey: KAXPWRNPIPUBDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-({methyl[1-(1,2-oxazol-3-yl)ethyl]carbamoyl}methyl)-1H-pyrazol-4-yl]-3-phenoxypropanamide
• IUPAC传统名: N-[1-({methyl[1-(1,2-oxazol-3-yl)ethyl]carbamoyl}methyl)pyrazol-4-yl]-3-phenoxypropanamide
• 别名: N-(1-{2-[[1-(3-isoxazolyl)ethyl](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: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2503626
• LogD (pH = 7.4): 1.2503623
• Log P: 1.25038
• 摩尔折射率: 118.2124 cm^3
• 极化性: 40.18087 Å^3
• 极化表面积: 102.49 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: 7
• 质子供体: 1
• Log P: 1.13
• LOG S: -3.88
• 极化表面积: 102.49 Å^2
• 可自由旋转的化学键: 9