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

• ChemBase编号: 785462
• 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)CC(N)C)C3)csc2c1cccc2
• Canonical SMILES: CC(CC(=O)N1CCOc2c(C1)cc(cc2O)c1csc2c1cccc2)N
• InChI: InChI=1S/C21H22N2O3S/c1-13(22)8-20(25)23-6-7-26-21-15(11-23)9-14(10-18(21)24)17-12-27-19-5-3-2-4-16(17)19/h2-5,9-10,12-13,24H,6-8,11,22H2,1H3
• InChIKey: JDNWGUAEKJCNMZ-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]butan-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]butan-1-one
• 别名: 4-(3-aminobutanoyl)-7-(1-benzothien-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.791341
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.20555143
• LogD (pH = 7.4): 0.8692073
• Log P: 2.1872594
• 摩尔折射率: 106.3012 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