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

• ChemBase编号: 705234
• 分子式: C32H32N4O7
• 平均质量: 584.61908
• 单一同位素质量: 584.22709938
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N2CCN(C(=O)c3occc3)CC2)CC1)CC1Oc2c(OC1)cccc2
• Canonical SMILES: O=C(N1CCN(CC1)C(=O)c1ccco1)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)CC1COc2c(O1)cccc2
• InChI: InChI=1S/C32H32N4O7/c37-29(34-14-16-35(17-15-34)31(39)27-9-4-18-41-27)21-10-12-33(13-11-21)24-6-3-5-23-28(24)32(40)36(30(23)38)19-22-20-42-25-7-1-2-8-26(25)43-22/h1-9,18,21-22H,10-17,19-20H2
• InChIKey: PPZQYWOKOAPTDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-4-{4-[4-(furan-2-carbonyl)piperazine-1-carbonyl]piperidin-1-yl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-4-{4-[4-(furan-2-carbonyl)piperazine-1-carbonyl]piperidin-1-yl}isoindole-1,3-dione
• 别名: 2-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-4-(4-{[4-(2-furoyl)-1-piperazinyl]carbonyl}-1-piperidinyl)-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.1015964
• LogD (pH = 7.4): 2.101717
• Log P: 2.1017187
• 摩尔折射率: 156.7369 cm^3
• 极化性: 58.58161 Å^3
• 极化表面积: 112.84 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: 7
• 质子供体: 0
• Log P: 3.15
• LOG S: -5.55
• 极化表面积: 112.84 Å^2
• 可自由旋转的化学键: 5