N-[1-(furan-2-yl)ethyl]-N-methyl-1-[2-(2-methyl-1,3-benzothiazol-5-yl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]piperidine-3-carboxamide

• ChemBase编号: 852132
• 分子式: C29H28N4O4S
• 平均质量: 528.62202
• 单一同位素质量: 528.1831264
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N(C(c2occc2)C)C)CCC1)c1cc2nc(sc2cc1)C
• Canonical SMILES: O=C(N(C(c1ccco1)C)C)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)c1ccc2c(c1)nc(s2)C
• InChI: InChI=1S/C29H28N4O4S/c1-17(24-10-6-14-37-24)31(3)27(34)19-7-5-13-32(16-19)23-9-4-8-21-26(23)29(36)33(28(21)35)20-11-12-25-22(15-20)30-18(2)38-25/h4,6,8-12,14-15,17,19H,5,7,13,16H2,1-3H3
• InChIKey: LEADZPARCBEFFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(furan-2-yl)ethyl]-N-methyl-1-[2-(2-methyl-1,3-benzothiazol-5-yl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-[1-(furan-2-yl)ethyl]-N-methyl-1-[2-(2-methyl-1,3-benzothiazol-5-yl)-1,3-dioxoisoindol-4-yl]piperidine-3-carboxamide
• 别名: N-[1-(2-furyl)ethyl]-N-methyl-1-[2-(2-methyl-1,3-benzothiazol-5-yl)-1,3-dioxo-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): 4.016673
• LogD (pH = 7.4): 4.017109
• Log P: 4.0171146
• 摩尔折射率: 145.1949 cm^3
• 极化性: 55.802727 Å^3
• 极化表面积: 86.96 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.29
• LOG S: -6.67
• 极化表面积: 86.96 Å^2
• 可自由旋转的化学键: 5