N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-(3-oxo-2,3-dihydro-1H-indazol-2-yl)acetamide

• ChemBase编号: 550850
• 分子式: C20H21N3O4
• 平均质量: 367.39844
• 单一同位素质量: 367.15320617
• SMILES: n1(c(=O)c2c([nH]1)cccc2)CC(=O)NCC1Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)CNC(=O)Cn1[nH]c2c(c1=O)cccc2
• InChI: InChI=1S/C20H21N3O4/c1-26-17-8-4-5-14-9-13(12-27-19(14)17)10-21-18(24)11-23-20(25)15-6-2-3-7-16(15)22-23/h2-8,13,22H,9-12H2,1H3,(H,21,24)
• InChIKey: JRMMYZHZLCFKDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-(3-oxo-2,3-dihydro-1H-indazol-2-yl)acetamide
• IUPAC传统名: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-(3-oxo-1H-indazol-2-yl)acetamide
• 别名: N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-2-(3-oxo-1,3-dihydro-2H-indazol-2-yl)acetamide

理论计算性质

JChem

• Acid pKa: 10.049562
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3518903
• LogD (pH = 7.4): 2.3510702
• Log P: 2.3520246
• 摩尔折射率: 101.3944 cm^3
• 极化性: 37.91235 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.9
• LOG S: -3.5
• 极化表面积: 85.35 Å^2
• 可自由旋转的化学键: 5