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

• ChemBase编号: 849865
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: n1[nH]cc(c1)CCCC(=O)NCC1Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)CCCc1c[nH]nc1
• InChI: InChI=1S/C18H23N3O3/c1-23-16-6-5-15-7-14(12-24-17(15)8-16)9-19-18(22)4-2-3-13-10-20-21-11-13/h5-6,8,10-11,14H,2-4,7,9,12H2,1H3,(H,19,22)(H,20,21)
• InChIKey: BIBICEMWMWGUQD-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]-4-(1H-pyrazol-4-yl)butanamide
• IUPAC传统名: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-4-(1H-pyrazol-4-yl)butanamide
• 别名: N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-4-(1H-pyrazol-4-yl)butanamide

理论计算性质

JChem

• Acid pKa: 14.277122
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8516935
• LogD (pH = 7.4): 1.8518355
• Log P: 1.8518374
• 摩尔折射率: 91.9091 cm^3
• 极化性: 35.142616 Å^3
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.81
• LOG S: -3.15
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 7