4-ethyl-3-{1-[2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetyl]piperidin-4-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 567663
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)CN2Cc3c(OCC2)cccc3)CC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCN(CC1)C(=O)CN1CCOc2c(C1)cccc2
• InChI: InChI=1S/C20H27N5O3/c1-2-25-19(21-22-20(25)27)15-7-9-24(10-8-15)18(26)14-23-11-12-28-17-6-4-3-5-16(17)13-23/h3-6,15H,2,7-14H2,1H3,(H,22,27)
• InChIKey: XQOMNGCFOCUPRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3-{1-[2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetyl]piperidin-4-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-{1-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]piperidin-4-yl}-4-ethyl-2H-1,2,4-triazol-3-one
• 别名: 5-[1-(2,3-dihydro-1,4-benzoxazepin-4(5H)-ylacetyl)piperidin-4-yl]-4-ethyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 10.509731
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.10522946
• LogD (pH = 7.4): 0.95752615
• Log P: 1.0209211
• 摩尔折射率: 105.3442 cm^3
• 极化性: 40.430702 Å^3
• 极化表面积: 77.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.48
• 极化表面积: 83.46 Å^2
• 可自由旋转的化学键: 4