3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)propanamide

• ChemBase编号: 430400
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(c([nH]nc1C)C)CCC(=O)NCC1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(CCc1c(C)n[nH]c1C)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C19H25N3O2/c1-13-17(14(2)22-21-13)7-8-19(23)20-12-15-9-10-24-18-6-4-3-5-16(18)11-15/h3-6,15H,7-12H2,1-2H3,(H,20,23)(H,21,22)
• InChIKey: MDJAUZOXKCAREX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)propanamide
• IUPAC传统名: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)propanamide
• 别名: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.050394
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2954566
• LogD (pH = 7.4): 2.29884
• Log P: 2.2988834
• 摩尔折射率: 95.2859 cm^3
• 极化性: 36.138912 Å^3
• 极化表面积: 67.01 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: 3
• 质子供体: 2
• Log P: 2.86
• LOG S: -4.03
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 5