1-[9-methoxy-7-(6-methoxypyridin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(thiophen-2-yl)ethan-1-one

• ChemBase编号: 536278
• 分子式: C22H22N2O4S
• 平均质量: 410.48608
• 单一同位素质量: 410.13002819
• SMILES: c12c(c(cc(c2)c2nc(OC)ccc2)OC)OCCN(C(=O)Cc2sccc2)C1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)Cc1cccs1)c1cccc(n1)OC
• InChI: InChI=1S/C22H22N2O4S/c1-26-19-12-15(18-6-3-7-20(23-18)27-2)11-16-14-24(8-9-28-22(16)19)21(25)13-17-5-4-10-29-17/h3-7,10-12H,8-9,13-14H2,1-2H3
• InChIKey: XAHHWMOXQUMURB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[9-methoxy-7-(6-methoxypyridin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-[9-methoxy-7-(6-methoxypyridin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(thiophen-2-yl)ethanone
• 别名: 9-methoxy-7-(6-methoxy-2-pyridinyl)-4-(2-thienylacetyl)-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): 3.6537764
• LogD (pH = 7.4): 3.6540763
• Log P: 3.6540802
• 摩尔折射率: 110.8251 cm^3
• 极化性: 44.020405 Å^3
• 极化表面积: 60.89 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: 3.13
• LOG S: -4.57
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 3