2-amino-1-[7-(1-benzothiophen-3-yl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethan-1-one

• ChemBase编号: 865272
• 分子式: C19H18N2O3S
• 平均质量: 354.42282
• 单一同位素质量: 354.10381345
• SMILES: c1(c2cc3c(c(c2)O)OCCN(C3)C(=O)CN)csc2c1cccc2
• Canonical SMILES: NCC(=O)N1CCOc2c(C1)cc(cc2O)c1csc2c1cccc2
• InChI: InChI=1S/C19H18N2O3S/c20-9-18(23)21-5-6-24-19-13(10-21)7-12(8-16(19)22)15-11-25-17-4-2-1-3-14(15)17/h1-4,7-8,11,22H,5-6,9-10,20H2
• InChIKey: MZCUSUBTMHRUNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-1-[7-(1-benzothiophen-3-yl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethan-1-one
• IUPAC传统名: 2-amino-1-[7-(1-benzothiophen-3-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
• 别名: 7-(1-benzothien-3-yl)-4-glycyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.61259
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.37841916
• LogD (pH = 7.4): 1.3035525
• Log P: 1.9577065
• 摩尔折射率: 97.183 cm^3
• 极化性: 39.939354 Å^3
• 极化表面积: 75.79 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: 2
• Log P: 3.4
• LOG S: -4.69
• 极化表面积: 75.79 Å^2
• 可自由旋转的化学键: 2