1-{9-[(1-methylpiperidin-3-yl)methoxy]-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}-2-(pyridin-2-ylsulfanyl)ethan-1-one

• ChemBase编号: 556113
• 分子式: C28H33N3O3S2
• 平均质量: 523.70992
• 单一同位素质量: 523.19633393
• SMILES: c12c(c(cc(c3sc(cc3)C)c2)OCC2CN(CCC2)C)OCCN(C(=O)CSc2ncccc2)C1
• Canonical SMILES: CN1CCCC(C1)COc1cc(cc2c1OCCN(C2)C(=O)CSc1ccccn1)c1ccc(s1)C
• InChI: InChI=1S/C28H33N3O3S2/c1-20-8-9-25(36-20)22-14-23-17-31(27(32)19-35-26-7-3-4-10-29-26)12-13-33-28(23)24(15-22)34-18-21-6-5-11-30(2)16-21/h3-4,7-10,14-15,21H,5-6,11-13,16-19H2,1-2H3
• InChIKey: UXYYYGDASQJEJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{9-[(1-methylpiperidin-3-yl)methoxy]-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}-2-(pyridin-2-ylsulfanyl)ethan-1-one
• IUPAC传统名: 1-{9-[(1-methylpiperidin-3-yl)methoxy]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl}-2-(pyridin-2-ylsulfanyl)ethanone
• 别名: 9-[(1-methyl-3-piperidinyl)methoxy]-7-(5-methyl-2-thienyl)-4-[(2-pyridinylthio)acetyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• Acid pKa: 18.719303
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5077952
• LogD (pH = 7.4): 3.1718633
• Log P: 4.6221104
• 摩尔折射率: 147.644 cm^3
• 极化性: 58.171883 Å^3
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.13
• LOG S: -6.47
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 7