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

• ChemBase编号: 641233
• 分子式: C23H28N4O3
• 平均质量: 408.49342
• 单一同位素质量: 408.21614078
• SMILES: n1(ncc2c1cccc2)CC(=O)NCCN1Cc2c(OC(C1)CC)ccc(c2)OC
• Canonical SMILES: CCC1CN(CCNC(=O)Cn2ncc3c2cccc3)Cc2c(O1)ccc(c2)OC
• InChI: InChI=1S/C23H28N4O3/c1-3-19-15-26(14-18-12-20(29-2)8-9-22(18)30-19)11-10-24-23(28)16-27-21-7-5-4-6-17(21)13-25-27/h4-9,12-13,19H,3,10-11,14-16H2,1-2H3,(H,24,28)
• InChIKey: WCNXKRKTGXMBBZ-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]-2-(1H-indazol-1-yl)acetamide
• IUPAC传统名: N-[2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-2-(indazol-1-yl)acetamide
• 别名: N-[2-(2-ethyl-7-methoxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)ethyl]-2-(1H-indazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.16268
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.95018065
• LogD (pH = 7.4): 2.348894
• Log P: 2.5100482
• 摩尔折射率: 126.6245 cm^3
• 极化性: 46.005184 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.23
• LOG S: -3.8
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 5