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

• ChemBase编号: 634213
• 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)c2nccnc2)C3)csc2c1cccc2
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)C(=O)c1cnccn1)c1csc2c1cccc2
• InChI: InChI=1S/C22H17N3O3S/c26-19-10-14(17-13-29-20-4-2-1-3-16(17)20)9-15-12-25(7-8-28-21(15)19)22(27)18-11-23-5-6-24-18/h1-6,9-11,13,26H,7-8,12H2
• InChIKey: CHNBAGACYZLTEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(1-benzothiophen-3-yl)-4-(pyrazine-2-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 7-(1-benzothiophen-3-yl)-4-(pyrazine-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-(1-benzothien-3-yl)-4-(pyrazin-2-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): 2.8366709
• LogD (pH = 7.4): 2.83398
• Log P: 2.8367054
• 摩尔折射率: 109.808 cm^3
• 极化性: 44.152706 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: 3.23
• LOG S: -4.9
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 2