N-{2-[9-methoxy-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethyl}acetamide

• ChemBase编号: 325085
• 分子式: C19H24N2O3S
• 平均质量: 360.47046
• 单一同位素质量: 360.15076364
• SMILES: c12c(c(cc(c3sc(cc3)C)c1)OC)OCCN(C2)CCNC(=O)C
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)CCNC(=O)C)c1ccc(s1)C
• InChI: InChI=1S/C19H24N2O3S/c1-13-4-5-18(25-13)15-10-16-12-21(7-6-20-14(2)22)8-9-24-19(16)17(11-15)23-3/h4-5,10-11H,6-9,12H2,1-3H3,(H,20,22)
• InChIKey: KCUAKKGYHNNXJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[9-methoxy-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethyl}acetamide
• IUPAC传统名: N-{2-[9-methoxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl}acetamide
• 别名: N-{2-[9-methoxy-7-(5-methyl-2-thienyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.559883
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3361897
• LogD (pH = 7.4): 2.44785
• Log P: 2.5198722
• 摩尔折射率: 100.0341 cm^3
• 极化性: 39.773182 Å^3
• 极化表面积: 50.8 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: 1
• Log P: 2.17
• LOG S: -3.68
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5