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

• ChemBase编号: 318666
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: C1(C(=O)N2CCc3c(CC2)ccc(c3)OC)Oc2c(N(C1)C)cccc2
• Canonical SMILES: COc1ccc2c(c1)CCN(CC2)C(=O)C1CN(C)c2c(O1)cccc2
• InChI: InChI=1S/C21H24N2O3/c1-22-14-20(26-19-6-4-3-5-18(19)22)21(24)23-11-9-15-7-8-17(25-2)13-16(15)10-12-23/h3-8,13,20H,9-12,14H2,1-2H3
• InChIKey: UEMCJYFUNMIOAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methoxy-3-(4-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl)-2,3,4,5-tetrahydro-1H-3-benzazepine
• IUPAC传统名: 7-methoxy-3-(4-methyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)-1,2,4,5-tetrahydro-3-benzazepine
• 别名: 7-methoxy-3-[(4-methyl-3,4-dihydro-2H-1,4-benzoxazin-2-yl)carbonyl]-2,3,4,5-tetrahydro-1H-3-benzazepine

理论计算性质

JChem

• Acid pKa: 14.499302
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9777794
• LogD (pH = 7.4): 2.977794
• Log P: 2.9777942
• 摩尔折射率: 101.5667 cm^3
• 极化性: 38.73483 Å^3
• 极化表面积: 42.01 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: 0
• Log P: 3.06
• LOG S: -4.38
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 2