4-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: 441894
• 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(C3)C(=O)CCCN)csc2c1cccc2
• Canonical SMILES: NCCCC(=O)N1CCOc2c(C1)cc(cc2O)c1csc2c1cccc2
• InChI: InChI=1S/C21H22N2O3S/c22-7-3-6-20(25)23-8-9-26-21-15(12-23)10-14(11-18(21)24)17-13-27-19-5-2-1-4-16(17)19/h1-2,4-5,10-11,13,24H,3,6-9,12,22H2
• InChIKey: WXCCCTMGWOEAOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-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: 4-amino-1-[7-(1-benzothiophen-3-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]butan-1-one
• 别名: 4-(4-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: 9.450446
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.38011628
• LogD (pH = 7.4): 0.2635014
• Log P: 1.9155209
• 摩尔折射率: 106.6374 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.73
• LOG S: -5.17
• 极化表面积: 75.79 Å^2
• 可自由旋转的化学键: 4