1-[9-methoxy-7-(5-methylthiophen-2-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: 600566
• 分子式: C21H22N2O3S2
• 平均质量: 414.54098
• 单一同位素质量: 414.10718457
• SMILES: c12c(c(cc(c3sc(cc3)C)c2)OC)OCCN(C(=O)Cc2nc(sc2)C)C1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)Cc1csc(n1)C)c1ccc(s1)C
• InChI: InChI=1S/C21H22N2O3S2/c1-13-4-5-19(28-13)15-8-16-11-23(6-7-26-21(16)18(9-15)25-3)20(24)10-17-12-27-14(2)22-17/h4-5,8-9,12H,6-7,10-11H2,1-3H3
• InChIKey: WNTMKEYURPNWMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[9-methoxy-7-(5-methylthiophen-2-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-(5-methylthiophen-2-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-(5-methyl-2-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.725594
• LogD (pH = 7.4): 3.7269342
• Log P: 3.7269514
• 摩尔折射率: 110.9107 cm^3
• 极化性: 43.699112 Å^3
• 极化表面积: 51.66 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: 4
• 质子供体: 0
• Log P: 3.49
• LOG S: -5.41
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 3