3-butanamido-N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N,4-dimethylbenzamide

• ChemBase编号: 826840
• 分子式: C22H26N2O4
• 平均质量: 382.45284
• 单一同位素质量: 382.18925732
• SMILES: C(=O)(N(CC1Oc2c(OC1)cccc2)C)c1cc(NC(=O)CCC)c(cc1)C
• Canonical SMILES: CCCC(=O)Nc1cc(ccc1C)C(=O)N(CC1COc2c(O1)cccc2)C
• InChI: InChI=1S/C22H26N2O4/c1-4-7-21(25)23-18-12-16(11-10-15(18)2)22(26)24(3)13-17-14-27-19-8-5-6-9-20(19)28-17/h5-6,8-12,17H,4,7,13-14H2,1-3H3,(H,23,25)
• InChIKey: GLUTZILWHHILLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-butanamido-N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N,4-dimethylbenzamide
• IUPAC传统名: 3-butanamido-N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N,4-dimethylbenzamide
• 别名: 3-(butyrylamino)-N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N,4-dimethylbenzamide

理论计算性质

JChem

• Acid pKa: 13.946538
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.542095
• LogD (pH = 7.4): 3.542095
• Log P: 3.542095
• 摩尔折射率: 108.7785 cm^3
• 极化性: 41.078175 Å^3
• 极化表面积: 67.87 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: 4
• 质子供体: 1
• Log P: 3.15
• LOG S: -4.68
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6