7-(5-methylthiophen-2-yl)-4-(pyrimidin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 632713
• 分子式: C18H17N3O2S
• 平均质量: 339.41148
• 单一同位素质量: 339.1041478
• SMILES: c12c(c(cc(c3sc(cc3)C)c2)O)OCCN(c2ncccn2)C1
• Canonical SMILES: Cc1ccc(s1)c1cc2CN(CCOc2c(c1)O)c1ncccn1
• InChI: InChI=1S/C18H17N3O2S/c1-12-3-4-16(24-12)13-9-14-11-21(18-19-5-2-6-20-18)7-8-23-17(14)15(22)10-13/h2-6,9-10,22H,7-8,11H2,1H3
• InChIKey: NFXNRLRIPVDMCH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.521101
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.9965687
• LogD (pH = 7.4): 3.9952364
• Log P: 3.998511
• 摩尔折射率: 95.267 cm^3
• 极化性: 36.702435 Å^3
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.55
• LOG S: -4.71
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 2