5-(3,4-dihydro-2H-1,4-benzoxazine-4-carbonyl)-2-(pyridin-3-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 421784
• 分子式: C23H17N3O4
• 平均质量: 399.39878
• 单一同位素质量: 399.12190604
• SMILES: N1(C(=O)c2c(C1=O)ccc(C(=O)N1c3c(OCC1)cccc3)c2)Cc1cnccc1
• Canonical SMILES: O=C1c2ccc(cc2C(=O)N1Cc1cccnc1)C(=O)N1CCOc2c1cccc2
• InChI: InChI=1S/C23H17N3O4/c27-21(25-10-11-30-20-6-2-1-5-19(20)25)16-7-8-17-18(12-16)23(29)26(22(17)28)14-15-4-3-9-24-13-15/h1-9,12-13H,10-11,14H2
• InChIKey: PRTPOEHJOVOYBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3,4-dihydro-2H-1,4-benzoxazine-4-carbonyl)-2-(pyridin-3-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 5-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)-2-(pyridin-3-ylmethyl)isoindole-1,3-dione
• 别名: 5-(2,3-dihydro-4H-1,4-benzoxazin-4-ylcarbonyl)-2-(3-pyridinylmethyl)-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9788978
• LogD (pH = 7.4): 2.0496528
• Log P: 2.0506544
• 摩尔折射率: 109.8108 cm^3
• 极化性: 40.921684 Å^3
• 极化表面积: 79.81 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: 5
• 质子供体: 0
• Log P: 2.28
• LOG S: -2.76
• 极化表面积: 79.81 Å^2
• 可自由旋转的化学键: 3