N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-3-(trimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 760359
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: n1n(c(c(c1C)CCC(=O)NCC1Oc2c(OC1)cccc2)C)C
• Canonical SMILES: O=C(CCc1c(C)nn(c1C)C)NCC1COc2c(O1)cccc2
• InChI: InChI=1S/C18H23N3O3/c1-12-15(13(2)21(3)20-12)8-9-18(22)19-10-14-11-23-16-6-4-5-7-17(16)24-14/h4-7,14H,8-11H2,1-3H3,(H,19,22)
• InChIKey: LYMOHNOCUVJIEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-3-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-3-(trimethylpyrazol-4-yl)propanamide
• 别名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.252735
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6031879
• LogD (pH = 7.4): 1.6056764
• Log P: 1.6057082
• 摩尔折射率: 102.0467 cm^3
• 极化性: 34.910408 Å^3
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.52
• LOG S: -2.9
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 5