N-[3-(2-oxopyrrolidin-1-yl)propyl]-N-{[6-(thiophen-2-yl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}oxolane-2-carboxamide

• ChemBase编号: 505810
• 分子式: C27H29N3O5S
• 平均质量: 507.60126
• 单一同位素质量: 507.18279204
• SMILES: n1c(c(CN(C(=O)C2OCCC2)CCCN2C(=O)CCC2)cc2c1cc1c(c2)OCO1)c1sccc1
• Canonical SMILES: O=C(N(Cc1cc2cc3OCOc3cc2nc1c1cccs1)CCCN1CCCC1=O)C1CCCO1
• InChI: InChI=1S/C27H29N3O5S/c31-25-7-1-8-29(25)9-4-10-30(27(32)21-5-2-11-33-21)16-19-13-18-14-22-23(35-17-34-22)15-20(18)28-26(19)24-6-3-12-36-24/h3,6,12-15,21H,1-2,4-5,7-11,16-17H2
• InChIKey: PYHIDYWRGODAKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2-oxopyrrolidin-1-yl)propyl]-N-{[6-(thiophen-2-yl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}oxolane-2-carboxamide
• IUPAC传统名: N-[3-(2-oxopyrrolidin-1-yl)propyl]-N-{[6-(thiophen-2-yl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}oxolane-2-carboxamide
• 别名: N-[3-(2-oxo-1-pyrrolidinyl)propyl]-N-{[6-(2-thienyl)[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}tetrahydro-2-furancarboxamide

理论计算性质

JChem

• Acid pKa: 19.908012
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.707829
• LogD (pH = 7.4): 2.7087705
• Log P: 2.7087824
• 摩尔折射率: 134.0049 cm^3
• 极化性: 54.60368 Å^3
• 极化表面积: 81.2 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.7
• LOG S: -2.49
• 极化表面积: 81.2 Å^2
• 可自由旋转的化学键: 8