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

• ChemBase编号: 751275
• 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)cccc2)CC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)C(=O)NCc1nn(c2c1cccc2)CC
• InChI: InChI=1S/C21H23N3O3/c1-3-24-19-7-5-4-6-17(19)18(23-24)12-22-21(25)15-10-14-8-9-16(26-2)11-20(14)27-13-15/h4-9,11,15H,3,10,12-13H2,1-2H3,(H,22,25)
• InChIKey: DBDURUVXKITSIQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.879393
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5472326
• LogD (pH = 7.4): 2.5472367
• Log P: 2.5472367
• 摩尔折射率: 113.7699 cm^3
• 极化性: 40.71324 Å^3
• 极化表面积: 65.38 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: 1
• Log P: 2.76
• LOG S: -4.22
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 5