N-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 486070
• 分子式: C18H22ClN3O3
• 平均质量: 363.83858
• 单一同位素质量: 363.13496926
• SMILES: n1(nc(c(c1C)Cl)C)CCNC(=O)C1Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)NCCn1nc(c(c1C)Cl)C
• InChI: InChI=1S/C18H22ClN3O3/c1-11-16(19)12(2)22(21-11)8-7-20-18(23)14-9-13-5-4-6-15(24-3)17(13)25-10-14/h4-6,14H,7-10H2,1-3H3,(H,20,23)
• InChIKey: AZTCPANNMPFZDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-8-methoxy-3-chromanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.50407
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1017697
• LogD (pH = 7.4): 2.102296
• Log P: 2.102303
• 摩尔折射率: 107.2382 cm^3
• 极化性: 36.92059 Å^3
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.88
• LOG S: -4.31
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 5