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

• ChemBase编号: 788651
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: c1(c2c([nH]c1C)CCCC2=O)C(=O)N1CCc2c(CC1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)CCN(CC2)C(=O)c1c(C)[nH]c2c1C(=O)CCC2
• InChI: InChI=1S/C21H24N2O3/c1-13-19(20-17(22-13)4-3-5-18(20)24)21(25)23-10-8-14-6-7-16(26-2)12-15(14)9-11-23/h6-7,12,22H,3-5,8-11H2,1-2H3
• InChIKey: MNMJSADCLNGBHH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.903585
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5180075
• LogD (pH = 7.4): 2.5179958
• Log P: 2.5180078
• 摩尔折射率: 102.2789 cm^3
• 极化性: 38.077366 Å^3
• 极化表面积: 62.4 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: 1.57
• LOG S: -3.11
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 2