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

• ChemBase编号: 319283
• 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(OC1)cccc2)C)C
• Canonical SMILES: O=C(CCc1c(C)nn(c1C)C)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C19H25N3O2/c1-13-17(14(2)22(3)21-13)8-9-19(23)20-11-15-10-16-6-4-5-7-18(16)24-12-15/h4-7,15H,8-12H2,1-3H3,(H,20,23)
• InChIKey: KIIAZFTYHMVTTC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.590077
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0170271
• LogD (pH = 7.4): 2.0195158
• Log P: 2.0195475
• 摩尔折射率: 105.8021 cm^3
• 极化性: 36.05838 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: 2.29
• LOG S: -3.54
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5