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

• ChemBase编号: 651754
• 分子式: C24H26N2O5
• 平均质量: 422.47364
• 单一同位素质量: 422.18417194
• SMILES: c1(cc(=O)c2c(o1)cccc2)C(=O)NCCN1Cc2c(OC(C1)CC)ccc(c2)OC
• Canonical SMILES: CCC1CN(CCNC(=O)c2cc(=O)c3c(o2)cccc3)Cc2c(O1)ccc(c2)OC
• InChI: InChI=1S/C24H26N2O5/c1-3-17-15-26(14-16-12-18(29-2)8-9-21(16)30-17)11-10-25-24(28)23-13-20(27)19-6-4-5-7-22(19)31-23/h4-9,12-13,17H,3,10-11,14-15H2,1-2H3,(H,25,28)
• InChIKey: IRQMZTXSTDEUKX-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]-4-oxo-4H-chromene-2-carboxamide
• IUPAC传统名: N-[2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-4-oxochromene-2-carboxamide
• 别名: N-[2-(2-ethyl-7-methoxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)ethyl]-4-oxo-4H-chromene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.9584055
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0293126
• LogD (pH = 7.4): 2.874538
• Log P: 2.909188
• 摩尔折射率: 117.8442 cm^3
• 极化性: 45.13742 Å^3
• 极化表面积: 77.1 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: 3.74
• LOG S: -4.04
• 极化表面积: 81.01 Å^2
• 可自由旋转的化学键: 4