1-{9-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}ethan-1-one

• ChemBase编号: 364971
• 分子式: C22H24N2O3S2
• 平均质量: 428.56756
• 单一同位素质量: 428.12283464
• SMILES: c12c(c(cc(c3sc(cc3)C)c2)OCCc2c(ncs2)C)OCCN(C1)C(=O)C
• Canonical SMILES: Cc1ccc(s1)c1cc(OCCc2scnc2C)c2c(c1)CN(CCO2)C(=O)C
• InChI: InChI=1S/C22H24N2O3S2/c1-14-4-5-21(29-14)17-10-18-12-24(16(3)25)7-9-27-22(18)19(11-17)26-8-6-20-15(2)23-13-28-20/h4-5,10-11,13H,6-9,12H2,1-3H3
• InChIKey: DICSZEJHZPSXTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{9-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}ethan-1-one
• IUPAC传统名: 1-{9-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl}ethanone
• 别名: 4-acetyl-9-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-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): 3.6593852
• LogD (pH = 7.4): 3.6606245
• Log P: 3.6606402
• 摩尔折射率: 115.9737 cm^3
• 极化性: 45.45774 Å^3
• 极化表面积: 51.66 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: 4
• 质子供体: 0
• Log P: 3.8
• LOG S: -5.39
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 5