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

• ChemBase编号: 442433
• 分子式: C19H24ClN3O3
• 平均质量: 377.86516
• 单一同位素质量: 377.15061932
• SMILES: n1n(c(c(c1C)Cl)C)CCCNC(=O)C1Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)NCCCn1nc(c(c1C)Cl)C
• InChI: InChI=1S/C19H24ClN3O3/c1-12-17(20)13(2)23(22-12)9-5-8-21-19(24)15-10-14-6-4-7-16(25-3)18(14)26-11-15/h4,6-7,15H,5,8-11H2,1-3H3,(H,21,24)
• InChIKey: HUYZYNAEWSTPHG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.635521
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.161715
• LogD (pH = 7.4): 2.1622558
• Log P: 2.1622627
• 摩尔折射率: 112.1036 cm^3
• 极化性: 38.75414 Å^3
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.1
• LOG S: -4.6
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 6