4-(1-aminocyclopropanecarbonyl)-7-(1-benzothiophen-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 602415
• 分子式: C21H20N2O3S
• 平均质量: 380.4601
• 单一同位素质量: 380.11946351
• SMILES: c1(c2cc3c(c(c2)O)OCCN(C(=O)C2(CC2)N)C3)csc2c1cccc2
• Canonical SMILES: O=C(C1(N)CC1)N1CCOc2c(C1)cc(cc2O)c1csc2c1cccc2
• InChI: InChI=1S/C21H20N2O3S/c22-21(5-6-21)20(25)23-7-8-26-19-14(11-23)9-13(10-17(19)24)16-12-27-18-4-2-1-3-15(16)18/h1-4,9-10,12,24H,5-8,11,22H2
• InChIKey: CXAYKESTOSXKKD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.617836
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.22304729
• LogD (pH = 7.4): 1.8814076
• Log P: 2.6334867
• 摩尔折射率: 104.434 cm^3
• 极化性: 42.894196 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: 3.24
• LOG S: -4.74
• 极化表面积: 75.79 Å^2
• 可自由旋转的化学键: 2