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

• ChemBase编号: 733039
• 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)c2)O)OCCN(C1)C(C(=O)NCC)C
• Canonical SMILES: CCNC(=O)C(N1CCOc2c(C1)cc(cc2O)c1ccc(s1)C)C
• InChI: InChI=1S/C19H24N2O3S/c1-4-20-19(23)13(3)21-7-8-24-18-15(11-21)9-14(10-16(18)22)17-6-5-12(2)25-17/h5-6,9-10,13,22H,4,7-8,11H2,1-3H3,(H,20,23)
• InChIKey: JCYZURBYEQYLNQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.522646
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5529032
• LogD (pH = 7.4): 3.1521385
• Log P: 3.1724043
• 摩尔折射率: 100.2042 cm^3
• 极化性: 39.701168 Å^3
• 极化表面积: 61.8 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: 2
• Log P: 3.15
• LOG S: -4.52
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4