[4-(3,5,7-trimethyl-1H-indole-2-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methanol

• ChemBase编号: 482801
• 分子式: C22H24N2O3
• 平均质量: 364.43756
• 单一同位素质量: 364.17869264
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)N1Cc2c(OCC1)ccc(c2)CO
• Canonical SMILES: OCc1ccc2c(c1)CN(CCO2)C(=O)c1[nH]c2c(c1C)cc(cc2C)C
• InChI: InChI=1S/C22H24N2O3/c1-13-8-14(2)20-18(9-13)15(3)21(23-20)22(26)24-6-7-27-19-5-4-16(12-25)10-17(19)11-24/h4-5,8-10,23,25H,6-7,11-12H2,1-3H3
• InChIKey: WQTKCKURODSZNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-(3,5,7-trimethyl-1H-indole-2-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methanol
• IUPAC传统名: [4-(3,5,7-trimethyl-1H-indole-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol
• 别名: {4-[(3,5,7-trimethyl-1H-indol-2-yl)carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methanol

理论计算性质

JChem

• Acid pKa: 13.999728
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.4581926
• LogD (pH = 7.4): 3.4581926
• Log P: 3.4581926
• 摩尔折射率: 106.9401 cm^3
• 极化性: 41.183846 Å^3
• 极化表面积: 65.56 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.68
• LOG S: -3.29
• 极化表面积: 65.56 Å^2
• 可自由旋转的化学键: 2