N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-methyl-5,6-dihydro-1,4-dioxine-2-carboxamide

• ChemBase编号: 841197
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: n1(c2c(cn1)C(NC(=O)C1=C(OCCO1)C)CCC2)c1c(c(ccc1)C)C
• Canonical SMILES: O=C(C1=C(C)OCCO1)NC1CCCc2c1cnn2c1cccc(c1C)C
• InChI: InChI=1S/C21H25N3O3/c1-13-6-4-8-18(14(13)2)24-19-9-5-7-17(16(19)12-22-24)23-21(25)20-15(3)26-10-11-27-20/h4,6,8,12,17H,5,7,9-11H2,1-3H3,(H,23,25)
• InChIKey: JJKLZXFFPDFTKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-methyl-5,6-dihydro-1,4-dioxine-2-carboxamide
• IUPAC传统名: N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3-methyl-5,6-dihydro-1,4-dioxine-2-carboxamide
• 别名: N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-methyl-5,6-dihydro-1,4-dioxine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.157488
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5570202
• LogD (pH = 7.4): 2.557099
• Log P: 2.5571008
• 摩尔折射率: 106.5779 cm^3
• 极化性: 40.158455 Å^3
• 极化表面积: 65.38 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: 5
• 质子供体: 1
• Log P: 3.25
• LOG S: -5.84
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 3