N-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 438206
• 分子式: C19H18ClN3O2
• 平均质量: 355.81812
• 单一同位素质量: 355.10875451
• SMILES: n1c(c2c(n1C)cccc2Cl)CNC(=O)C1Cc2c(OC1)cccc2
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)NCc1nn(c2c1c(Cl)ccc2)C
• InChI: InChI=1S/C19H18ClN3O2/c1-23-16-7-4-6-14(20)18(16)15(22-23)10-21-19(24)13-9-12-5-2-3-8-17(12)25-11-13/h2-8,13H,9-11H2,1H3,(H,21,24)
• InChIKey: SDKNCDSQBBBPIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-[(4-chloro-1-methylindazol-3-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]chromane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.264118
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9521418
• LogD (pH = 7.4): 2.9521441
• Log P: 2.9521449
• 摩尔折射率: 107.3629 cm^3
• 极化性: 38.23079 Å^3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.03
• LOG S: -4.38
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 3