N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 341789
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: n1[nH]c(c(c1C)CCCNC(=O)C1Cc2c(OC1)c(OC)ccc2)C
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)NCCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C19H25N3O3/c1-12-16(13(2)22-21-12)7-5-9-20-19(23)15-10-14-6-4-8-17(24-3)18(14)25-11-15/h4,6,8,15H,5,7,9-11H2,1-3H3,(H,20,23)(H,21,22)
• InChIKey: GUPNHXWCHYKRHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-8-methoxychromane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.951091
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0271194
• LogD (pH = 7.4): 2.030521
• Log P: 2.0305643
• 摩尔折射率: 97.097 cm^3
• 极化性: 36.825478 Å^3
• 极化表面积: 76.24 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: 2
• Log P: 2.4
• LOG S: -3.75
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 6