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

• ChemBase编号: 418661
• 分子式: C22H17N3O3S
• 平均质量: 403.45368
• 单一同位素质量: 403.09906242
• SMILES: c1(c2cc3c(c(c2)O)OCCN(C(=O)c2ncncc2)C3)csc2c1cccc2
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)C(=O)c1ccncn1)c1csc2c1cccc2
• InChI: InChI=1S/C22H17N3O3S/c26-19-10-14(17-12-29-20-4-2-1-3-16(17)20)9-15-11-25(7-8-28-21(15)19)22(27)18-5-6-23-13-24-18/h1-6,9-10,12-13,26H,7-8,11H2
• InChIKey: AOLNMHYBSPNFFE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.5979595
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3485036
• LogD (pH = 7.4): 3.3458145
• Log P: 3.34854
• 摩尔折射率: 110.7861 cm^3
• 极化性: 44.15554 Å^3
• 极化表面积: 75.55 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: 5
• 质子供体: 1
• Log P: 3.37
• LOG S: -5.02
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 2