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

• ChemBase编号: 504282
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: C1(C(=O)N(Cc2n[nH]c(c2)C2CC2)C)Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)N(Cc1n[nH]c(c1)C1CC1)C
• InChI: InChI=1S/C19H23N3O3/c1-22(10-15-9-16(21-20-15)12-6-7-12)19(23)14-8-13-4-3-5-17(24-2)18(13)25-11-14/h3-5,9,12,14H,6-8,10-11H2,1-2H3,(H,20,21)
• InChIKey: JOJKDHFCOXYOHK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.068043
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8947604
• LogD (pH = 7.4): 1.8948799
• Log P: 1.8948816
• 摩尔折射率: 94.7174 cm^3
• 极化性: 36.179157 Å^3
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.38
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 5