N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-3-(5-methyl-1H-pyrazol-1-yl)propanamide

• ChemBase编号: 630326
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: n1(nccc1C)CCC(=O)NCC1Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)CNC(=O)CCn1nccc1C
• InChI: InChI=1S/C18H23N3O3/c1-13-6-8-20-21(13)9-7-17(22)19-11-14-10-15-4-3-5-16(23-2)18(15)24-12-14/h3-6,8,14H,7,9-12H2,1-2H3,(H,19,22)
• InChIKey: LJYOGSIQGZMXJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-3-(5-methyl-1H-pyrazol-1-yl)propanamide
• IUPAC传统名: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-3-(5-methylpyrazol-1-yl)propanamide
• 别名: N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-3-(5-methyl-1H-pyrazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.324137
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3628006
• LogD (pH = 7.4): 1.3631803
• Log P: 1.3631852
• 摩尔折射率: 102.5492 cm^3
• 极化性: 35.067707 Å^3
• 极化表面积: 65.38 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: 1.84
• LOG S: -3.17
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 6