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

• ChemBase编号: 715263
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: C1(C(=O)N(Cc2n[nH]c(c2)CCC)C)Cc2c(OC1)ccc(c2)OC
• Canonical SMILES: CCCc1[nH]nc(c1)CN(C(=O)C1COc2c(C1)cc(cc2)OC)C
• InChI: InChI=1S/C19H25N3O3/c1-4-5-15-10-16(21-20-15)11-22(2)19(23)14-8-13-9-17(24-3)6-7-18(13)25-12-14/h6-7,9-10,14H,4-5,8,11-12H2,1-3H3,(H,20,21)
• InChIKey: AHFXSAMECKBCNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: 6-methoxy-N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: 6-methoxy-N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]chromane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.400049
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4380622
• LogD (pH = 7.4): 2.4382014
• Log P: 2.4382033
• 摩尔折射率: 96.649 cm^3
• 极化性: 36.900475 Å^3
• 极化表面积: 67.45 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: 2.6
• LOG S: -3.92
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 6