2-(2H-1,3-benzodioxol-5-yl)-1-[9-methoxy-7-(quinolin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethan-1-one

• ChemBase编号: 677557
• 分子式: C28H24N2O5
• 平均质量: 468.50056
• 单一同位素质量: 468.16852188
• SMILES: c12c(c(cc(c2)c2cc3c(nc2)cccc3)OC)OCCN(C(=O)Cc2cc3c(OCO3)cc2)C1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)Cc1ccc2c(c1)OCO2)c1cnc2c(c1)cccc2
• InChI: InChI=1S/C28H24N2O5/c1-32-26-14-20(21-12-19-4-2-3-5-23(19)29-15-21)13-22-16-30(8-9-33-28(22)26)27(31)11-18-6-7-24-25(10-18)35-17-34-24/h2-7,10,12-15H,8-9,11,16-17H2,1H3
• InChIKey: YJWOQQKNIWUWLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,3-benzodioxol-5-yl)-1-[9-methoxy-7-(quinolin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethan-1-one
• IUPAC传统名: 2-(2H-1,3-benzodioxol-5-yl)-1-[9-methoxy-7-(quinolin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
• 别名: 4-(1,3-benzodioxol-5-ylacetyl)-9-methoxy-7-(3-quinolinyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.9028285
• LogD (pH = 7.4): 3.9169395
• Log P: 3.9171228
• 摩尔折射率: 129.3756 cm^3
• 极化性: 52.834957 Å^3
• 极化表面积: 70.12 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: 6
• 质子供体: 0
• Log P: 3.8
• LOG S: -4.81
• 极化表面积: 70.12 Å^2
• 可自由旋转的化学键: 3