N-(butan-2-yl)-9-hydroxy-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carboxamide

• ChemBase编号: 505687
• 分子式: C19H24N2O3S
• 平均质量: 360.47046
• 单一同位素质量: 360.15076364
• SMILES: C(=O)(N1Cc2c(c(cc(c3sc(cc3)C)c2)O)OCC1)NC(CC)C
• Canonical SMILES: CCC(NC(=O)N1CCOc2c(C1)cc(cc2O)c1ccc(s1)C)C
• InChI: InChI=1S/C19H24N2O3S/c1-4-12(2)20-19(23)21-7-8-24-18-15(11-21)9-14(10-16(18)22)17-6-5-13(3)25-17/h5-6,9-10,12,22H,4,7-8,11H2,1-3H3,(H,20,23)
• InChIKey: QUBXBLXTWZCLSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(butan-2-yl)-9-hydroxy-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carboxamide
• IUPAC传统名: 9-hydroxy-7-(5-methylthiophen-2-yl)-N-(sec-butyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
• 别名: N-(sec-butyl)-9-hydroxy-7-(5-methyl-2-thienyl)-2,3-dihydro-1,4-benzoxazepine-4(5H)-carboxamide

理论计算性质

JChem

• Acid pKa: 9.520991
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.7650044
• LogD (pH = 7.4): 3.761794
• Log P: 3.7650454
• 摩尔折射率: 99.6942 cm^3
• 极化性: 39.311 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.69
• LOG S: -4.98
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 3