N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-3-(trimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 638352
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: n1n(c(c(c1C)CCC(=O)NCc1cc2c(OCCC2)cc1)C)C
• Canonical SMILES: O=C(CCc1c(C)nn(c1C)C)NCc1ccc2c(c1)CCCO2
• InChI: InChI=1S/C19H25N3O2/c1-13-17(14(2)22(3)21-13)7-9-19(23)20-12-15-6-8-18-16(11-15)5-4-10-24-18/h6,8,11H,4-5,7,9-10,12H2,1-3H3,(H,20,23)
• InChIKey: IMHFBXVLRRYVQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-3-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-3-(trimethylpyrazol-4-yl)propanamide
• 别名: N-(3,4-dihydro-2H-chromen-6-ylmethyl)-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.434485
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2798266
• LogD (pH = 7.4): 2.282315
• Log P: 2.2823467
• 摩尔折射率: 106.3165 cm^3
• 极化性: 35.979065 Å^3
• 极化表面积: 56.15 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: 1
• Log P: 2.37
• LOG S: -3.61
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5