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

• ChemBase编号: 705439
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: n1n(ccc1)CCCC(=O)NCC1Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)CCCn1cccn1
• InChI: InChI=1S/C18H23N3O3/c1-23-16-6-5-15-10-14(13-24-17(15)11-16)12-19-18(22)4-2-8-21-9-3-7-20-21/h3,5-7,9,11,14H,2,4,8,10,12-13H2,1H3,(H,19,22)
• InChIKey: ZRTZLBJLXTZWID-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-1-yl)butanamide
• IUPAC传统名: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-4-(pyrazol-1-yl)butanamide
• 别名: N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-4-(1H-pyrazol-1-yl)butanamide

理论计算性质

JChem

• Acid pKa: 15.33049
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4521487
• LogD (pH = 7.4): 1.4522833
• Log P: 1.452285
• 摩尔折射率: 102.1545 cm^3
• 极化性: 35.14386 Å^3
• 极化表面积: 65.38 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: 1
• Log P: 1.57
• LOG S: -2.94
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 7