N-[2-(2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]-2H-1,3-benzodioxole-5-carboxamide

• ChemBase编号: 491847
• 分子式: C22H26N2O5
• 平均质量: 398.45224
• 单一同位素质量: 398.18417194
• SMILES: c12c(OC(CN(C1)CCNC(=O)c1cc3c(OCO3)cc1)CC)ccc(c2)OC
• Canonical SMILES: CCC1CN(CCNC(=O)c2ccc3c(c2)OCO3)Cc2c(O1)ccc(c2)OC
• InChI: InChI=1S/C22H26N2O5/c1-3-17-13-24(12-16-10-18(26-2)5-7-19(16)29-17)9-8-23-22(25)15-4-6-20-21(11-15)28-14-27-20/h4-7,10-11,17H,3,8-9,12-14H2,1-2H3,(H,23,25)
• InChIKey: IQXISJOAPJQDGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.602925
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3847064
• LogD (pH = 7.4): 2.728708
• Log P: 2.8661432
• 摩尔折射率: 108.3319 cm^3
• 极化性: 42.110825 Å^3
• 极化表面积: 69.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.92
• LOG S: -3.2
• 极化表面积: 69.26 Å^2
• 可自由旋转的化学键: 4