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

• ChemBase编号: 548296
• 分子式: C21H22N2O3S
• 平均质量: 382.47598
• 单一同位素质量: 382.13511357
• SMILES: c1(c2cc3c(c(c2)O)OCCN(C(=O)C(CN)C)C3)csc2c1cccc2
• Canonical SMILES: NCC(C(=O)N1CCOc2c(C1)cc(cc2O)c1csc2c1cccc2)C
• InChI: InChI=1S/C21H22N2O3S/c1-13(10-22)21(25)23-6-7-26-20-15(11-23)8-14(9-18(20)24)17-12-27-19-5-3-2-4-16(17)19/h2-5,8-9,12-13,24H,6-7,10-11,22H2,1H3
• InChIKey: MBYMYUBGGRKTOT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.727986
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.04572808
• LogD (pH = 7.4): 1.1762995
• Log P: 2.4333377
• 摩尔折射率: 106.4569 cm^3
• 极化性: 43.629124 Å^3
• 极化表面积: 75.79 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: 4
• 质子供体: 2
• Log P: 3.86
• LOG S: -5.29
• 极化表面积: 75.79 Å^2
• 可自由旋转的化学键: 3