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

• ChemBase编号: 741491
• 分子式: C21H23NO4
• 平均质量: 353.41162
• 单一同位素质量: 353.16270822
• SMILES: c1(c2c(oc1C)CCCC2=O)C(=O)N1CCc2c(CC1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)CCN(CC2)C(=O)c1c(C)oc2c1C(=O)CCC2
• InChI: InChI=1S/C21H23NO4/c1-13-19(20-17(23)4-3-5-18(20)26-13)21(24)22-10-8-14-6-7-16(25-2)12-15(14)9-11-22/h6-7,12H,3-5,8-11H2,1-2H3
• InChIKey: BVOPYGAGJVZHEJ-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-1-benzofuran-4-one
• IUPAC传统名: 3-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)-2-methyl-6,7-dihydro-5H-1-benzofuran-4-one
• 别名: 3-[(7-methoxy-1,2,4,5-tetrahydro-3H-3-benzazepin-3-yl)carbonyl]-2-methyl-6,7-dihydro-1-benzofuran-4(5H)-one

理论计算性质

JChem

• Acid pKa: 15.103303
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5783691
• LogD (pH = 7.4): 2.5783691
• Log P: 2.5783691
• 摩尔折射率: 100.0335 cm^3
• 极化性: 37.248463 Å^3
• 极化表面积: 59.75 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: 4
• 质子供体: 0
• Log P: 2.84
• LOG S: -4.2
• 极化表面积: 59.75 Å^2
• 可自由旋转的化学键: 2