N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide

• ChemBase编号: 715124
• 分子式: C21H27N5O4
• 平均质量: 413.47018
• 单一同位素质量: 413.20630437
• SMILES: c12c(non1)ccc(c2)CN(C(=O)C1CN(C(=O)CC1)CCCN1C(=O)CCC1)C
• Canonical SMILES: O=C(N(Cc1ccc2c(c1)non2)C)C1CCC(=O)N(C1)CCCN1CCCC1=O
• InChI: InChI=1S/C21H27N5O4/c1-24(13-15-5-7-17-18(12-15)23-30-22-17)21(29)16-6-8-20(28)26(14-16)11-3-10-25-9-2-4-19(25)27/h5,7,12,16H,2-4,6,8-11,13-14H2,1H3
• InChIKey: KHSRBLLKFSEGQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide
• IUPAC传统名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide
• 别名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-6-oxo-1-[3-(2-oxo-1-pyrrolidinyl)propyl]-3-piperidinecarboxamide

理论计算性质

JChem

• 极化表面积: 99.85 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.285306
• LogD (pH = 7.4): -0.2853057
• Log P: -0.2853057
• 摩尔折射率: 110.1975 cm^3
• 极化性: 42.798004 Å^3

Provided by Chembridge

• 极化表面积: 99.85 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 0
• Log P: 0.56
• LOG S: -0.25