N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

• ChemBase编号: 537680
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: n1n(c2c(c1CNC(=O)C1Cc3c(OCC1)cccc3)cc(cc2)C)C
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)NCc1nn(c2c1cc(C)cc2)C
• InChI: InChI=1S/C21H23N3O2/c1-14-7-8-19-17(11-14)18(23-24(19)2)13-22-21(25)16-9-10-26-20-6-4-3-5-15(20)12-16/h3-8,11,16H,9-10,12-13H2,1-2H3,(H,22,25)
• InChIKey: CTXCIUTUSNZPLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• IUPAC传统名: N-[(1,5-dimethylindazol-3-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• 别名: N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.195069
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.150176
• LogD (pH = 7.4): 3.1501825
• Log P: 3.1501827
• 摩尔折射率: 112.3543 cm^3
• 极化性: 39.971413 Å^3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.29
• LOG S: -4.56
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 3