1-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-(2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethan-1-one

• ChemBase编号: 546511
• 分子式: C25H32N2O5
• 平均质量: 440.53198
• 单一同位素质量: 440.23112213
• SMILES: N1(C(=O)CN2Cc3c(OC(C2)CC)ccc(c3)OC)Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: CCC1CN(CC(=O)N2CCc3c(C2)cc(c(c3)OC)OC)Cc2c(O1)ccc(c2)OC
• InChI: InChI=1S/C25H32N2O5/c1-5-20-15-26(13-19-10-21(29-2)6-7-22(19)32-20)16-25(28)27-9-8-17-11-23(30-3)24(31-4)12-18(17)14-27/h6-7,10-12,20H,5,8-9,13-16H2,1-4H3
• InChIKey: XWCXTFVYQWHHJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-(2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethan-1-one
• IUPAC传统名: 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone
• 别名: 4-[2-(6,7-dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)-2-oxoethyl]-2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.7200058
• LogD (pH = 7.4): 2.8570848
• Log P: 2.9342844
• 摩尔折射率: 123.0497 cm^3
• 极化性: 47.83897 Å^3
• 极化表面积: 60.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.96
• LOG S: -2.55
• 极化表面积: 60.47 Å^2
• 可自由旋转的化学键: 2