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

• ChemBase编号: 473868
• 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)Cc2cscc2)C1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)Cc1cscc1)c1cccc(n1)OC
• InChI: InChI=1S/C22H22N2O4S/c1-26-19-12-16(18-4-3-5-20(23-18)27-2)11-17-13-24(7-8-28-22(17)19)21(25)10-15-6-9-29-14-15/h3-6,9,11-12,14H,7-8,10,13H2,1-2H3
• InChIKey: DHKPZYZNNXDFQM-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-3-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-3-yl)ethanone
• 别名: 9-methoxy-7-(6-methoxy-2-pyridinyl)-4-(3-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): 3.521337
• LogD (pH = 7.4): 3.521637
• Log P: 3.5216408
• 摩尔折射率: 111.041 cm^3
• 极化性: 44.01826 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: -4.55
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 3