1-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-[2-(thiophen-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethan-1-one

• ChemBase编号: 832928
• 分子式: C26H28N2O4S
• 平均质量: 464.57652
• 单一同位素质量: 464.17697839
• SMILES: N1(C(=O)CN2Cc3c(OC(c4cscc4)C2)cccc3)Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CCN(Cc2cc1OC)C(=O)CN1CC(Oc2c(C1)cccc2)c1ccsc1
• InChI: InChI=1S/C26H28N2O4S/c1-30-23-11-18-7-9-28(14-21(18)12-24(23)31-2)26(29)16-27-13-19-5-3-4-6-22(19)32-25(15-27)20-8-10-33-17-20/h3-6,8,10-12,17,25H,7,9,13-16H2,1-2H3
• InChIKey: BUBAIQGRGQAYPU-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-(thiophen-3-yl)-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-(thiophen-3-yl)-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-(3-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4640584
• LogD (pH = 7.4): 3.6332452
• Log P: 3.7175405
• 摩尔折射率: 129.0323 cm^3
• 极化性: 49.877995 Å^3
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.08
• LOG S: -4.41
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 3