N-{2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-8-methoxy-N-methyl-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 656743
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c1(c2c(n[nH]1)CCC2)CN(C(=O)C1Cc2c(OC1)c(OC)ccc2)C
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)N(Cc1[nH]nc2c1CCC2)C
• InChI: InChI=1S/C19H23N3O3/c1-22(10-16-14-6-4-7-15(14)20-21-16)19(23)13-9-12-5-3-8-17(24-2)18(12)25-11-13/h3,5,8,13H,4,6-7,9-11H2,1-2H3,(H,20,21)
• InChIKey: XIFBEPRRTKPSDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-8-methoxy-N-methyl-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-{2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-8-methoxy-N-methyl-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: 8-methoxy-N-methyl-N-(2,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)chromane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.661929
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9909029
• LogD (pH = 7.4): 1.9916719
• Log P: 1.9916817
• 摩尔折射率: 95.2314 cm^3
• 极化性: 36.101875 Å^3
• 极化表面积: 67.45 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: 1
• Log P: 1.97
• LOG S: -3.37
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 4