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

• ChemBase编号: 701665
• 分子式: C25H32N4O3
• 平均质量: 436.54658
• 单一同位素质量: 436.2474409
• SMILES: n1n(c2c(c1)cccc2)CCCNC(=O)CCN1Cc2c(OC(C1)CC)ccc(c2)OC
• Canonical SMILES: CCC1CN(CCC(=O)NCCCn2ncc3c2cccc3)Cc2c(O1)ccc(c2)OC
• InChI: InChI=1S/C25H32N4O3/c1-3-21-18-28(17-20-15-22(31-2)9-10-24(20)32-21)14-11-25(30)26-12-6-13-29-23-8-5-4-7-19(23)16-27-29/h4-5,7-10,15-16,21H,3,6,11-14,17-18H2,1-2H3,(H,26,30)
• InChIKey: MVRBAZTUOADQHH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.50823
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.22776653
• LogD (pH = 7.4): 2.000706
• Log P: 2.8070207
• 摩尔折射率: 136.1893 cm^3
• 极化性: 49.69277 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.54
• LOG S: -5.43
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 7