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

• ChemBase编号: 705838
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)C1Cc2c(OC1)c(OC)ccc2)C
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)N(Cc1c(C)nn(c1C)C)C
• InChI: InChI=1S/C19H25N3O3/c1-12-16(13(2)22(4)20-12)10-21(3)19(23)15-9-14-7-6-8-17(24-5)18(14)25-11-15/h6-8,15H,9-11H2,1-5H3
• InChIKey: BNZTUZZMLCEAKV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6426146
• LogD (pH = 7.4): 1.6446605
• Log P: 1.6446866
• 摩尔折射率: 107.8537 cm^3
• 极化性: 36.744164 Å^3
• 极化表面积: 56.59 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: 4
• 质子供体: 0
• Log P: 1.7
• LOG S: -3.16
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 4