3-ethoxy-1-[9-hydroxy-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]propan-1-one

• ChemBase编号: 406011
• 分子式: C19H23NO4S
• 平均质量: 361.45522
• 单一同位素质量: 361.13477922
• SMILES: c12c(c(cc(c3sc(cc3)C)c2)O)OCCN(C(=O)CCOCC)C1
• Canonical SMILES: CCOCCC(=O)N1CCOc2c(C1)cc(cc2O)c1ccc(s1)C
• InChI: InChI=1S/C19H23NO4S/c1-3-23-8-6-18(22)20-7-9-24-19-15(12-20)10-14(11-16(19)21)17-5-4-13(2)25-17/h4-5,10-11,21H,3,6-9,12H2,1-2H3
• InChIKey: ATMXTOFAQDNQSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethoxy-1-[9-hydroxy-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]propan-1-one
• IUPAC传统名: 3-ethoxy-1-[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one
• 别名: 4-(3-ethoxypropanoyl)-7-(5-methyl-2-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.521126
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9986677
• LogD (pH = 7.4): 2.9954581
• Log P: 2.9987087
• 摩尔折射率: 98.3308 cm^3
• 极化性: 38.87062 Å^3
• 极化表面积: 59.0 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: 2.75
• LOG S: -4.18
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 5