1-{1,3-dioxo-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]-2,3-dihydro-1H-isoindol-4-yl}-N,N-bis(prop-2-en-1-yl)piperidine-3-carboxamide

• ChemBase编号: 566827
• 分子式: C30H30N4O3S
• 平均质量: 526.6492
• 单一同位素质量: 526.20386184
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N(CC=C)CC=C)CCC1)Cc1nc(cs1)c1ccccc1
• Canonical SMILES: C=CCN(C(=O)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)Cc1scc(n1)c1ccccc1)CC=C
• InChI: InChI=1S/C30H30N4O3S/c1-3-15-32(16-4-2)28(35)22-12-9-17-33(18-22)25-14-8-13-23-27(25)30(37)34(29(23)36)19-26-31-24(20-38-26)21-10-6-5-7-11-21/h3-8,10-11,13-14,20,22H,1-2,9,12,15-19H2
• InChIKey: SEJFPNUTJBBBTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1,3-dioxo-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]-2,3-dihydro-1H-isoindol-4-yl}-N,N-bis(prop-2-en-1-yl)piperidine-3-carboxamide
• IUPAC传统名: 1-{1,3-dioxo-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]isoindol-4-yl}-N,N-bis(prop-2-en-1-yl)piperidine-3-carboxamide
• 别名: N,N-diallyl-1-{1,3-dioxo-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]-2,3-dihydro-1H-isoindol-4-yl}-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.8465214
• LogD (pH = 7.4): 4.8465776
• Log P: 4.846578
• 摩尔折射率: 150.7212 cm^3
• 极化性: 57.518238 Å^3
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.8
• LOG S: -5.77
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 9