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

• ChemBase编号: 534626
• 分子式: C21H17N3O2S
• 平均质量: 375.44358
• 单一同位素质量: 375.1041478
• SMILES: c1(c2cc3c(c(c2)O)OCCN(c2ncncc2)C3)csc2c1cccc2
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)c1ccncn1)c1csc2c1cccc2
• InChI: InChI=1S/C21H17N3O2S/c25-18-10-14(17-12-27-19-4-2-1-3-16(17)19)9-15-11-24(7-8-26-21(15)18)20-5-6-22-13-23-20/h1-6,9-10,12-13,25H,7-8,11H2
• InChIKey: KEBXVPFBKANDNS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.598137
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.194265
• LogD (pH = 7.4): 4.361764
• Log P: 4.3671985
• 摩尔折射率: 107.0284 cm^3
• 极化性: 42.470203 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: 4.4
• LOG S: -5.7
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 2