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

• ChemBase编号: 865393
• 分子式: C17H20N2O3S
• 平均质量: 332.4173
• 单一同位素质量: 332.11946351
• SMILES: C(=O)(N1Cc2c(c(cc(c3sc(cc3)C)c2)O)OCC1)N(C)C
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2O)c1ccc(s1)C)N(C)C
• InChI: InChI=1S/C17H20N2O3S/c1-11-4-5-15(23-11)12-8-13-10-19(17(21)18(2)3)6-7-22-16(13)14(20)9-12/h4-5,8-9,20H,6-7,10H2,1-3H3
• InChIKey: RJZQBSDVKRGLFG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.520992
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.692775
• LogD (pH = 7.4): 2.6895647
• Log P: 2.6928163
• 摩尔折射率: 90.8995 cm^3
• 极化性: 35.63061 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.67
• LOG S: -3.9
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 1