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

• ChemBase编号: 604975
• 分子式: C18H20N2O3S
• 平均质量: 344.428
• 单一同位素质量: 344.11946351
• SMILES: N1(C(=O)C2(CC2)N)Cc2c(c(cc(c3sc(cc3)C)c2)O)OCC1
• Canonical SMILES: Cc1ccc(s1)c1cc2CN(CCOc2c(c1)O)C(=O)C1(N)CC1
• InChI: InChI=1S/C18H20N2O3S/c1-11-2-3-15(24-11)12-8-13-10-20(17(22)18(19)4-5-18)6-7-23-16(13)14(21)9-12/h2-3,8-9,21H,4-7,10,19H2,1H3
• InChIKey: SHVZRRDCWLDMIZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 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
• Acid pKa: 9.544706
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.22962537
• LogD (pH = 7.4): 1.4284014
• Log P: 2.1645427
• 摩尔折射率: 93.0401 cm^3
• 极化性: 37.13234 Å^3

Provided by Chembridge

• 极化表面积: 75.79 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 2
• Log P: 1.37
• LOG S: -2.88