4-[3-(propan-2-yl)-1,2-oxazole-5-carbonyl]-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 663286
• 分子式: C21H21N3O4
• 平均质量: 379.40914
• 单一同位素质量: 379.15320617
• SMILES: c1(C(=O)N2Cc3c(c(cc(c3)c3cnccc3)O)OCC2)cc(no1)C(C)C
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)C(=O)c1onc(c1)C(C)C)c1cccnc1
• InChI: InChI=1S/C21H21N3O4/c1-13(2)17-10-19(28-23-17)21(26)24-6-7-27-20-16(12-24)8-15(9-18(20)25)14-4-3-5-22-11-14/h3-5,8-11,13,25H,6-7,12H2,1-2H3
• InChIKey: XJWGRMLLXXAQIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(propan-2-yl)-1,2-oxazole-5-carbonyl]-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-(3-isopropyl-1,2-oxazole-5-carbonyl)-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-[(3-isopropylisoxazol-5-yl)carbonyl]-7-pyridin-3-yl-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.601276
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3925362
• LogD (pH = 7.4): 2.4484222
• Log P: 2.4519415
• 摩尔折射率: 104.1092 cm^3
• 极化性: 40.314636 Å^3
• 极化表面积: 88.69 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: 6
• 质子供体: 1
• Log P: 0.34
• LOG S: -3.57
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 3