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

• ChemBase编号: 695092
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: C1(C(=O)N(Cc2cn(nc2)CC)CC)Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: CCN(C(=O)C1COc2c(C1)ccc(c2)OC)Cc1cnn(c1)CC
• InChI: InChI=1S/C19H25N3O3/c1-4-21(11-14-10-20-22(5-2)12-14)19(23)16-8-15-6-7-17(24-3)9-18(15)25-13-16/h6-7,9-10,12,16H,4-5,8,11,13H2,1-3H3
• InChIKey: IPJBSTFWMRZGGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-7-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-ethyl-N-[(1-ethylpyrazol-4-yl)methyl]-7-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-ethyl-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-7-methoxychromane-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0272958
• LogD (pH = 7.4): 2.02737
• Log P: 2.027371
• 摩尔折射率: 107.6097 cm^3
• 极化性: 36.89913 Å^3
• 极化表面积: 56.59 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: 0
• Log P: 1.82
• LOG S: -3.26
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 6