N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-7-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 390321
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: n1n(c2c(c1CNC(=O)C1Cc3c(OC1)cc(cc3)OC)cc(cc2)C)C
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)C(=O)NCc1nn(c2c1cc(C)cc2)C
• InChI: InChI=1S/C21H23N3O3/c1-13-4-7-19-17(8-13)18(23-24(19)2)11-22-21(25)15-9-14-5-6-16(26-3)10-20(14)27-12-15/h4-8,10,15H,9,11-12H2,1-3H3,(H,22,25)
• InChIKey: YCUPANFNWRGNJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-7-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-[(1,5-dimethylindazol-3-yl)methyl]-7-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-7-methoxychromane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.888845
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7038436
• LogD (pH = 7.4): 2.70385
• Log P: 2.7038503
• 摩尔折射率: 114.0625 cm^3
• 极化性: 40.63404 Å^3
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.69
• LOG S: -4.16
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 4