1-[1,3-dioxo-2-(oxolan-2-ylmethyl)-2,3-dihydro-1H-isoindol-4-yl]-N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxamide

• ChemBase编号: 441195
• 分子式: C30H32N4O4S
• 平均质量: 544.66448
• 单一同位素质量: 544.21442652
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N(Cc2nc(sc2)c2ccccc2)C)CC1)CC1OCCC1
• Canonical SMILES: O=C(N(Cc1csc(n1)c1ccccc1)C)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)CC1CCCO1
• InChI: InChI=1S/C30H32N4O4S/c1-32(17-22-19-39-27(31-22)20-7-3-2-4-8-20)28(35)21-12-14-33(15-13-21)25-11-5-10-24-26(25)30(37)34(29(24)36)18-23-9-6-16-38-23/h2-5,7-8,10-11,19,21,23H,6,9,12-18H2,1H3
• InChIKey: LVYUAQSEZFYGSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1,3-dioxo-2-(oxolan-2-ylmethyl)-2,3-dihydro-1H-isoindol-4-yl]-N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxamide
• IUPAC传统名: 1-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-4-yl]-N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxamide
• 别名: 1-[1,3-dioxo-2-(tetrahydro-2-furanylmethyl)-2,3-dihydro-1H-isoindol-4-yl]-N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-4-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.6465304
• LogD (pH = 7.4): 3.6467574
• Log P: 3.6467602
• 摩尔折射率: 161.2927 cm^3
• 极化性: 57.312336 Å^3
• 极化表面积: 83.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.51
• LOG S: -6.28
• 极化表面积: 83.05 Å^2
• 可自由旋转的化学键: 7