N-[2-(2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

• ChemBase编号: 314422
• 分子式: C26H26N2O4
• 平均质量: 430.49564
• 单一同位素质量: 430.18925732
• SMILES: O1C(CN(Cc2c1cccc2)CCNC(=O)c1cc2c(OCCO2)cc1)c1ccccc1
• Canonical SMILES: O=C(c1ccc2c(c1)OCCO2)NCCN1CC(Oc2c(C1)cccc2)c1ccccc1
• InChI: InChI=1S/C26H26N2O4/c29-26(20-10-11-23-24(16-20)31-15-14-30-23)27-12-13-28-17-21-8-4-5-9-22(21)32-25(18-28)19-6-2-1-3-7-19/h1-11,16,25H,12-15,17-18H2,(H,27,29)
• InChIKey: IPSYOGJNOVLZEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• IUPAC传统名: N-[2-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• 别名: N-[2-(2-phenyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.683115
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8418815
• LogD (pH = 7.4): 3.4462454
• Log P: 3.7588563
• 摩尔折射率: 122.3992 cm^3
• 极化性: 47.32836 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.73
• LOG S: -5.35
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 5