4-{3-[4-(furan-2-carbonyl)piperazine-1-carbonyl]piperidin-1-yl}-2-(2-methyl-1,3-benzothiazol-6-yl)-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 441275
• 分子式: C31H29N5O5S
• 平均质量: 583.65746
• 单一同位素质量: 583.18894005
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N2CCN(C(=O)c3occc3)CC2)CCC1)c1cc2sc(nc2cc1)C
• Canonical SMILES: O=C(N1CCN(CC1)C(=O)c1ccco1)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)c1ccc2c(c1)sc(n2)C
• InChI: InChI=1S/C31H29N5O5S/c1-19-32-23-10-9-21(17-26(23)42-19)36-29(38)22-6-2-7-24(27(22)31(36)40)35-11-3-5-20(18-35)28(37)33-12-14-34(15-13-33)30(39)25-8-4-16-41-25/h2,4,6-10,16-17,20H,3,5,11-15,18H2,1H3
• InChIKey: MWGQZKONLSFCBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[4-(furan-2-carbonyl)piperazine-1-carbonyl]piperidin-1-yl}-2-(2-methyl-1,3-benzothiazol-6-yl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-{3-[4-(furan-2-carbonyl)piperazine-1-carbonyl]piperidin-1-yl}-2-(2-methyl-1,3-benzothiazol-6-yl)isoindole-1,3-dione
• 别名: 4-(3-{[4-(2-furoyl)-1-piperazinyl]carbonyl}-1-piperidinyl)-2-(2-methyl-1,3-benzothiazol-6-yl)-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): 2.8033988
• LogD (pH = 7.4): 2.804244
• Log P: 2.8042548
• 摩尔折射率: 157.1553 cm^3
• 极化性: 59.796574 Å^3
• 极化表面积: 107.27 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.51
• LOG S: -5.65
• 极化表面积: 107.27 Å^2
• 可自由旋转的化学键: 4