5-hydroxy-1,2-dimethyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1H-indole-3-carboxamide

• ChemBase编号: 749712
• 分子式: C22H24N2O3
• 平均质量: 364.43756
• 单一同位素质量: 364.17869264
• SMILES: c1(c(n(c2c1cc(cc2)O)C)C)C(=O)NCC1Cc2c(OCC1)cccc2
• Canonical SMILES: Oc1ccc2c(c1)c(C(=O)NCC1CCOc3c(C1)cccc3)c(n2C)C
• InChI: InChI=1S/C22H24N2O3/c1-14-21(18-12-17(25)7-8-19(18)24(14)2)22(26)23-13-15-9-10-27-20-6-4-3-5-16(20)11-15/h3-8,12,15,25H,9-11,13H2,1-2H3,(H,23,26)
• InChIKey: XCVPIXFFVCOGSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-hydroxy-1,2-dimethyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1H-indole-3-carboxamide
• IUPAC传统名: 5-hydroxy-1,2-dimethyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)indole-3-carboxamide
• 别名: 5-hydroxy-1,2-dimethyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1H-indole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.499705
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.4574244
• LogD (pH = 7.4): 3.454051
• Log P: 3.4574678
• 摩尔折射率: 106.3187 cm^3
• 极化性: 41.25055 Å^3
• 极化表面积: 63.49 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: 2
• Log P: 3.67
• LOG S: -4.41
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 3