7-methoxy-3-(6-methoxy-1-methyl-1H-indole-2-carbonyl)-2,3,4,5-tetrahydro-1H-3-benzazepine

• ChemBase编号: 734477
• 分子式: C22H24N2O3
• 平均质量: 364.43756
• 单一同位素质量: 364.17869264
• SMILES: c1(n(c2c(c1)ccc(c2)OC)C)C(=O)N1CCc2c(CC1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)CCN(CC2)C(=O)c1cc2c(n1C)cc(cc2)OC
• InChI: InChI=1S/C22H24N2O3/c1-23-20-14-19(27-3)7-5-17(20)13-21(23)22(25)24-10-8-15-4-6-18(26-2)12-16(15)9-11-24/h4-7,12-14H,8-11H2,1-3H3
• InChIKey: YMFKFTYVGLXSIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methoxy-3-(6-methoxy-1-methyl-1H-indole-2-carbonyl)-2,3,4,5-tetrahydro-1H-3-benzazepine
• IUPAC传统名: 7-methoxy-3-(6-methoxy-1-methylindole-2-carbonyl)-1,2,4,5-tetrahydro-3-benzazepine
• 别名: 7-methoxy-3-[(6-methoxy-1-methyl-1H-indol-2-yl)carbonyl]-2,3,4,5-tetrahydro-1H-3-benzazepine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2513576
• LogD (pH = 7.4): 3.2513578
• Log P: 3.2513578
• 摩尔折射率: 106.3941 cm^3
• 极化性: 41.400387 Å^3
• 极化表面积: 43.7 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: 0
• Log P: 2.61
• LOG S: -4.09
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 3