4-[3-(azepane-1-carbonyl)piperidin-1-yl]-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 356769
• 分子式: C24H29N5O4
• 平均质量: 451.51816
• 单一同位素质量: 451.22195443
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N2CCCCCC2)CCC1)Cc1nonc1C
• Canonical SMILES: O=C(N1CCCCCC1)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)Cc1nonc1C
• InChI: InChI=1S/C24H29N5O4/c1-16-19(26-33-25-16)15-29-23(31)18-9-6-10-20(21(18)24(29)32)28-13-7-8-17(14-28)22(30)27-11-4-2-3-5-12-27/h6,9-10,17H,2-5,7-8,11-15H2,1H3
• InChIKey: HYKGHIKVEHFNNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(azepane-1-carbonyl)piperidin-1-yl]-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-[3-(azepane-1-carbonyl)piperidin-1-yl]-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]isoindole-1,3-dione
• 别名: 4-[3-(1-azepanylcarbonyl)-1-piperidinyl]-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.7156266
• LogD (pH = 7.4): 1.7156653
• Log P: 1.7156658
• 摩尔折射率: 124.2791 cm^3
• 极化性: 45.512077 Å^3
• 极化表面积: 99.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.49
• LOG S: -3.56
• 极化表面积: 99.85 Å^2
• 可自由旋转的化学键: 4