7-(1-benzothiophen-3-yl)-4-[(2-methyl-1,3-oxazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 527742
• 分子式: C22H20N2O3S
• 平均质量: 392.4708
• 单一同位素质量: 392.11946351
• SMILES: c1(c2cc3c(c(c2)O)OCCN(C3)Cc2nc(oc2)C)csc2c1cccc2
• Canonical SMILES: Cc1occ(n1)CN1CCOc2c(C1)cc(cc2O)c1csc2c1cccc2
• InChI: InChI=1S/C22H20N2O3S/c1-14-23-17(12-27-14)11-24-6-7-26-22-16(10-24)8-15(9-20(22)25)19-13-28-21-5-3-2-4-18(19)21/h2-5,8-9,12-13,25H,6-7,10-11H2,1H3
• InChIKey: AAYGGRQCYCHGDA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.599436
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2572758
• LogD (pH = 7.4): 3.6645086
• Log P: 3.6760323
• 摩尔折射率: 108.7926 cm^3
• 极化性: 44.225285 Å^3
• 极化表面积: 58.73 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: 5
• 质子供体: 1
• Log P: 3.96
• LOG S: -4.44
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 3