N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-{1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidin-4-yl}propanamide

• ChemBase编号: 347146
• 分子式: C21H27N3O4
• 平均质量: 385.45678
• 单一同位素质量: 385.20015636
• SMILES: c1(onc(c1)C)CN1CCC(CCC(=O)Nc2cc3c(OCCO3)cc2)CC1
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCCO2)CCC1CCN(CC1)Cc1onc(c1)C
• InChI: InChI=1S/C21H27N3O4/c1-15-12-18(28-23-15)14-24-8-6-16(7-9-24)2-5-21(25)22-17-3-4-19-20(13-17)27-11-10-26-19/h3-4,12-13,16H,2,5-11,14H2,1H3,(H,22,25)
• InChIKey: YLNZUSXFLABLGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-{1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidin-4-yl}propanamide
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-{1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidin-4-yl}propanamide
• 别名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-{1-[(3-methylisoxazol-5-yl)methyl]piperidin-4-yl}propanamide

理论计算性质

JChem

• Acid pKa: 14.302239
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7321049
• LogD (pH = 7.4): 1.0397354
• Log P: 1.9842745
• 摩尔折射率: 107.3044 cm^3
• 极化性: 40.56233 Å^3
• 极化表面积: 76.83 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: 1.91
• LOG S: -3.64
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 6