N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-3-(1-methyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 788013
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: n1n(cc(c1)CCC(=O)NCC1Cc2c(OC1)cc(cc2)OC)C
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)CCc1cnn(c1)C
• InChI: InChI=1S/C18H23N3O3/c1-21-11-13(10-20-21)3-6-18(22)19-9-14-7-15-4-5-16(23-2)8-17(15)24-12-14/h4-5,8,10-11,14H,3,6-7,9,12H2,1-2H3,(H,19,22)
• InChIKey: ZWJRWEVBHWLAEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-3-(1-methyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-3-(1-methylpyrazol-4-yl)propanamide
• 别名: N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-3-(1-methyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.309686
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5308415
• LogD (pH = 7.4): 1.5309434
• Log P: 1.5309447
• 摩尔折射率: 102.5241 cm^3
• 极化性: 35.06312 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: 1.16
• LOG S: -2.59
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 6