4-(2,3-dimethyl-1H-indole-7-carbonyl)-8-methoxy-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 356589
• 分子式: C22H24N2O3
• 平均质量: 364.43756
• 单一同位素质量: 364.17869264
• SMILES: c12[nH]c(c(c2cccc1C(=O)N1Cc2c(OC(C1)C)cc(cc2)OC)C)C
• Canonical SMILES: COc1ccc2c(c1)OC(C)CN(C2)C(=O)c1cccc2c1[nH]c(c2C)C
• InChI: InChI=1S/C22H24N2O3/c1-13-11-24(12-16-8-9-17(26-4)10-20(16)27-13)22(25)19-7-5-6-18-14(2)15(3)23-21(18)19/h5-10,13,23H,11-12H2,1-4H3
• InChIKey: LUZWZNUZXHSGSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,3-dimethyl-1H-indole-7-carbonyl)-8-methoxy-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-(2,3-dimethyl-1H-indole-7-carbonyl)-8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-[(2,3-dimethyl-1H-indol-7-yl)carbonyl]-8-methoxy-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• Acid pKa: 16.079552
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7371635
• LogD (pH = 7.4): 3.7371635
• Log P: 3.7371635
• 摩尔折射率: 106.196 cm^3
• 极化性: 41.32126 Å^3
• 极化表面积: 54.56 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: 1
• Log P: 4.65
• LOG S: -5.17
• 极化表面积: 54.56 Å^2
• 可自由旋转的化学键: 1