3-(8-methoxy-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-[2-(5-phenyl-4H-1,2,4-triazol-3-yl)ethyl]propanamide

• ChemBase编号: 760676
• 分子式: C24H29N5O3
• 平均质量: 435.51876
• 单一同位素质量: 435.22703981
• SMILES: n1c([nH]c(n1)CCNC(=O)CCN1Cc2c(OC(C1)C)cc(cc2)OC)c1ccccc1
• Canonical SMILES: COc1ccc2c(c1)OC(C)CN(C2)CCC(=O)NCCc1nnc([nH]1)c1ccccc1
• InChI: InChI=1S/C24H29N5O3/c1-17-15-29(16-19-8-9-20(31-2)14-21(19)32-17)13-11-23(30)25-12-10-22-26-24(28-27-22)18-6-4-3-5-7-18/h3-9,14,17H,10-13,15-16H2,1-2H3,(H,25,30)(H,26,27,28)
• InChIKey: BTCXWBBBPAQBMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(8-methoxy-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-[2-(5-phenyl-4H-1,2,4-triazol-3-yl)ethyl]propanamide
• IUPAC传统名: 3-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[2-(5-phenyl-4H-1,2,4-triazol-3-yl)ethyl]propanamide
• 别名: 3-(8-methoxy-2-methyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-[2-(5-phenyl-4H-1,2,4-triazol-3-yl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 9.543278
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.46907568
• LogD (pH = 7.4): 1.2871563
• Log P: 1.8219829
• 摩尔折射率: 134.3914 cm^3
• 极化性: 47.895252 Å^3
• 极化表面积: 92.37 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: 2
• Log P: 2.5
• LOG S: -5.25
• 极化表面积: 92.37 Å^2
• 可自由旋转的化学键: 7