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

• ChemBase编号: 733511
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: c12c(n(nc2)c2ccc(cc2)C)CC(CC1NC(=O)C1=C(OCCO1)C)(C)C
• Canonical SMILES: Cc1ccc(cc1)n1ncc2c1CC(C)(C)CC2NC(=O)C1=C(C)OCCO1
• InChI: InChI=1S/C22H27N3O3/c1-14-5-7-16(8-6-14)25-19-12-22(3,4)11-18(17(19)13-23-25)24-21(26)20-15(2)27-9-10-28-20/h5-8,13,18H,9-12H2,1-4H3,(H,24,26)
• InChIKey: VUNBWWHYVLQWTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[6,6-dimethyl-1-(4-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-methyl-5,6-dihydro-1,4-dioxine-2-carboxamide
• IUPAC传统名: N-[6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-3-methyl-5,6-dihydro-1,4-dioxine-2-carboxamide
• 别名: N-[6,6-dimethyl-1-(4-methylphenyl)-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: 13.1568775
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6306696
• LogD (pH = 7.4): 2.630744
• Log P: 2.6307456
• 摩尔折射率: 110.5604 cm^3
• 极化性: 42.075516 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: 3.84
• LOG S: -6.43
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 3