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

• ChemBase编号: 714563
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)C1Cc2c(OC1)cccc2)C1CC1
• Canonical SMILES: O=C(N(C1CC1)Cc1c(C)nn(c1C)C)C1COc2c(C1)cccc2
• InChI: InChI=1S/C20H25N3O2/c1-13-18(14(2)22(3)21-13)11-23(17-8-9-17)20(24)16-10-15-6-4-5-7-19(15)25-12-16/h4-7,16-17H,8-12H2,1-3H3
• InChIKey: MRGGFKCKUFMHAX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.265851
• LogD (pH = 7.4): 2.2678962
• Log P: 2.2679224
• 摩尔折射率: 108.6017 cm^3
• 极化性: 37.170155 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.25
• LOG S: -3.6
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4