4-[6-(1-hydroxyethyl)pyridin-2-yl]-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 334903
• 分子式: C21H22N2O3S
• 平均质量: 382.47598
• 单一同位素质量: 382.13511357
• SMILES: c12c(c(cc(c3sc(cc3)C)c2)O)OCCN(c2nc(C(O)C)ccc2)C1
• Canonical SMILES: Cc1ccc(s1)c1cc2CN(CCOc2c(c1)O)c1cccc(n1)C(O)C
• InChI: InChI=1S/C21H22N2O3S/c1-13-6-7-19(27-13)15-10-16-12-23(8-9-26-21(16)18(25)11-15)20-5-3-4-17(22-20)14(2)24/h3-7,10-11,14,24-25H,8-9,12H2,1-2H3
• InChIKey: LXFPRBSMQCNXPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[6-(1-hydroxyethyl)pyridin-2-yl]-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-[6-(1-hydroxyethyl)pyridin-2-yl]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-[6-(1-hydroxyethyl)pyridin-2-yl]-7-(5-methyl-2-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.521341
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.9772584
• LogD (pH = 7.4): 4.4866385
• Log P: 4.502907
• 摩尔折射率: 107.6009 cm^3
• 极化性: 41.891037 Å^3
• 极化表面积: 65.82 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: 4
• 质子供体: 2
• Log P: 2.52
• LOG S: -4.14
• 极化表面积: 65.82 Å^2
• 可自由旋转的化学键: 3