1-(prop-2-en-1-yl)-5-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

• ChemBase编号: 333204
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: c12c(nn(c1CCC(N1Cc3c(OCC1)cccc3)C2)CC=C)C(=O)O
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)N1CCOc2c(C1)cccc2)C(=O)O
• InChI: InChI=1S/C20H23N3O3/c1-2-9-23-17-8-7-15(12-16(17)19(21-23)20(24)25)22-10-11-26-18-6-4-3-5-14(18)13-22/h2-6,15H,1,7-13H2,(H,24,25)
• InChIKey: BKQRWTQYQVFSFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(prop-2-en-1-yl)-5-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
• IUPAC传统名: 5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
• 别名: 1-allyl-5-(2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9142869
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.37865126
• LogD (pH = 7.4): 0.33970064
• Log P: 0.37812054
• 摩尔折射率: 111.0251 cm^3
• 极化性: 37.832397 Å^3
• 极化表面积: 67.59 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: 5
• 质子供体: 1
• Log P: 2.54
• LOG S: -3.95
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 4