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

• ChemBase编号: 694612
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)C1Cc2c(OC1)c(OC)ccc2)C1CC1
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)N(C1CC1)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C21H27N3O3/c1-13-18(14(2)23(3)22-13)11-24(17-8-9-17)21(25)16-10-15-6-5-7-19(26-4)20(15)27-12-16/h5-7,16-17H,8-12H2,1-4H3
• InChIKey: XLACZGCTEXZAJR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.07
• LOG S: -3.66
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 5

JChem

• 质子供体: 0
• LogD (pH = 5.5): 2.1081798
• LogD (pH = 7.4): 2.110225
• Log P: 2.1102512
• 摩尔折射率: 115.0649 cm^3
• 极化性: 39.697155 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4