1-[9-methoxy-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethan-1-one

• ChemBase编号: 426250
• 分子式: C21H21N3O3S
• 平均质量: 395.47474
• 单一同位素质量: 395.13036255
• SMILES: c12c(c(cc(c2)c2cnccc2)OC)OCCN(C(=O)Cc2nc(sc2)C)C1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)Cc1csc(n1)C)c1cccnc1
• InChI: InChI=1S/C21H21N3O3S/c1-14-23-18(13-28-14)10-20(25)24-6-7-27-21-17(12-24)8-16(9-19(21)26-2)15-4-3-5-22-11-15/h3-5,8-9,11,13H,6-7,10,12H2,1-2H3
• InChIKey: FTXMJNDIQJBPFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[9-methoxy-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethan-1-one
• IUPAC传统名: 1-[9-methoxy-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
• 别名: 9-methoxy-4-[(2-methyl-1,3-thiazol-4-yl)acetyl]-7-(3-pyridinyl)-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): 2.0255697
• LogD (pH = 7.4): 2.0854397
• Log P: 2.08627
• 摩尔折射率: 106.8076 cm^3
• 极化性: 42.378105 Å^3
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.69
• LOG S: -3.73
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 3