N-[1-({[2-hydroxy-3-(3-methoxyphenoxy)propyl]carbamoyl}methyl)-1H-pyrazol-4-yl]-2-methylfuran-3-carboxamide

• ChemBase编号: 461928
• 分子式: C21H24N4O6
• 平均质量: 428.43846
• 单一同位素质量: 428.16958451
• SMILES: c1(C(=O)Nc2cn(nc2)CC(=O)NCC(COc2cc(OC)ccc2)O)c(occ1)C
• Canonical SMILES: COc1cccc(c1)OCC(CNC(=O)Cn1ncc(c1)NC(=O)c1ccoc1C)O
• InChI: InChI=1S/C21H24N4O6/c1-14-19(6-7-30-14)21(28)24-15-9-23-25(11-15)12-20(27)22-10-16(26)13-31-18-5-3-4-17(8-18)29-2/h3-9,11,16,26H,10,12-13H2,1-2H3,(H,22,27)(H,24,28)
• InChIKey: VHEINOZZRGRAQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-({[2-hydroxy-3-(3-methoxyphenoxy)propyl]carbamoyl}methyl)-1H-pyrazol-4-yl]-2-methylfuran-3-carboxamide
• IUPAC传统名: N-[1-({[2-hydroxy-3-(3-methoxyphenoxy)propyl]carbamoyl}methyl)pyrazol-4-yl]-2-methylfuran-3-carboxamide
• 别名: N-[1-(2-{[2-hydroxy-3-(3-methoxyphenoxy)propyl]amino}-2-oxoethyl)-1H-pyrazol-4-yl]-2-methyl-3-furamide

理论计算性质

JChem

• Acid pKa: 12.928098
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.58354074
• LogD (pH = 7.4): 0.58355623
• Log P: 0.58355767
• 摩尔折射率: 123.9394 cm^3
• 极化性: 42.31329 Å^3
• 极化表面积: 127.85 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: 8
• 质子供体: 3
• Log P: 1.11
• LOG S: -3.78
• 极化表面积: 127.85 Å^2
• 可自由旋转的化学键: 9