N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-3-(2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)propanamide

• ChemBase编号: 451201
• 分子式: C25H32N2O5
• 平均质量: 440.53198
• 单一同位素质量: 440.23112213
• SMILES: c12c(OC(CN(C1)CCC(=O)NCCC1Oc3c(OC1)cccc3)CC)ccc(c2)OC
• Canonical SMILES: CCC1CN(CCC(=O)NCCC2COc3c(O2)cccc3)Cc2c(O1)ccc(c2)OC
• InChI: InChI=1S/C25H32N2O5/c1-3-19-16-27(15-18-14-20(29-2)8-9-22(18)31-19)13-11-25(28)26-12-10-21-17-30-23-6-4-5-7-24(23)32-21/h4-9,14,19,21H,3,10-13,15-17H2,1-2H3,(H,26,28)
• InChIKey: WWWQKYKBTRMEFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-3-(2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)propanamide
• IUPAC传统名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-3-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide
• 别名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-3-(2-ethyl-7-methoxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.274955
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.3539418
• LogD (pH = 7.4): 2.1268678
• Log P: 2.9331822
• 摩尔折射率: 121.5858 cm^3
• 极化性: 47.846016 Å^3
• 极化表面积: 69.26 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.79
• LOG S: -4.94
• 极化表面积: 69.26 Å^2
• 可自由旋转的化学键: 6