1-[7-(5-chloropyridin-2-yl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(3,4,5-trimethoxyphenyl)ethan-1-one

• ChemBase编号: 397150
• 分子式: C26H27ClN2O6
• 平均质量: 498.95538
• 单一同位素质量: 498.15576427
• SMILES: c12c(c(cc(c2)c2ncc(cc2)Cl)OC)OCCN(C(=O)Cc2cc(c(c(c2)OC)OC)OC)C1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)Cc1cc(OC)c(c(c1)OC)OC)c1ccc(cn1)Cl
• InChI: InChI=1S/C26H27ClN2O6/c1-31-21-9-16(10-22(32-2)26(21)34-4)11-24(30)29-7-8-35-25-18(15-29)12-17(13-23(25)33-3)20-6-5-19(27)14-28-20/h5-6,9-10,12-14H,7-8,11,15H2,1-4H3
• InChIKey: MUHJRLJUUDZVCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(5-chloropyridin-2-yl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(3,4,5-trimethoxyphenyl)ethan-1-one
• IUPAC传统名: 1-[7-(5-chloropyridin-2-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(3,4,5-trimethoxyphenyl)ethanone
• 别名: 7-(5-chloro-2-pyridinyl)-9-methoxy-4-[(3,4,5-trimethoxyphenyl)acetyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.4349875
• LogD (pH = 7.4): 3.4354377
• Log P: 3.4354434
• 摩尔折射率: 131.3529 cm^3
• 极化性: 52.29444 Å^3
• 极化表面积: 79.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.15
• LOG S: -4.99
• 极化表面积: 79.35 Å^2
• 可自由旋转的化学键: 3