N-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-7-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 732446
• 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)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)C(=O)NCCn1nc(c(c1C)Cl)C
• InChI: InChI=1S/C18H22ClN3O3/c1-11-17(19)12(2)22(21-11)7-6-20-18(23)14-8-13-4-5-15(24-3)9-16(13)25-10-14/h4-5,9,14H,6-8,10H2,1-3H3,(H,20,23)
• InChIKey: UIOUGMDPRCLINU-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]-7-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-7-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-7-methoxychromane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.493761
• 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: 36.919106 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: 2.85
• LOG S: -4.29
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 5