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

• ChemBase编号: 361862
• 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)CC(=O)NCC
• Canonical SMILES: CCNC(=O)CN1CCOc2c(C1)cc(cc2OC)c1ccc(s1)C
• InChI: InChI=1S/C19H24N2O3S/c1-4-20-18(22)12-21-7-8-24-19-15(11-21)9-14(10-16(19)23-3)17-6-5-13(2)25-17/h5-6,9-10H,4,7-8,11-12H2,1-3H3,(H,20,22)
• InChIKey: BKECXGZPZLQICQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.311056
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1296
• LogD (pH = 7.4): 2.732533
• Log P: 2.7495341
• 摩尔折射率: 100.1926 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: 3.43
• LOG S: -4.76
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5