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

• ChemBase编号: 741070
• 分子式: C19H22N2O3S
• 平均质量: 358.45458
• 单一同位素质量: 358.13511357
• SMILES: N1(C(=O)C2(N)CCC2)Cc2c(c(cc(c3sc(cc3)C)c2)O)OCC1
• Canonical SMILES: Cc1ccc(s1)c1cc2CN(CCOc2c(c1)O)C(=O)C1(N)CCC1
• InChI: InChI=1S/C19H22N2O3S/c1-12-3-4-16(25-12)13-9-14-11-21(18(23)19(20)5-2-6-19)7-8-24-17(14)15(22)10-13/h3-4,9-10,22H,2,5-8,11,20H2,1H3
• InChIKey: ZFVSKDIKOLYNEW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.561156
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.07720618
• LogD (pH = 7.4): 1.6616663
• Log P: 2.5644848
• 摩尔折射率: 97.6411 cm^3
• 极化性: 38.97302 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: 1.93
• LOG S: -3.46
• 极化表面积: 75.79 Å^2
• 可自由旋转的化学键: 2