N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]-5-(pyrrolidin-2-yl)thiophene-2-carboxamide

• ChemBase编号: 841571
• 分子式: C15H21N3O3S
• 平均质量: 323.41054
• 单一同位素质量: 323.13036255
• SMILES: s1c(C(=O)NCCN2C(=O)OCCC2)ccc1C1NCCC1
• Canonical SMILES: O=C1OCCCN1CCNC(=O)c1ccc(s1)C1CCCN1
• InChI: InChI=1S/C15H21N3O3S/c19-14(17-7-9-18-8-2-10-21-15(18)20)13-5-4-12(22-13)11-3-1-6-16-11/h4-5,11,16H,1-3,6-10H2,(H,17,19)
• InChIKey: WIWQDHVUOFSGDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]-5-(pyrrolidin-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]-5-(pyrrolidin-2-yl)thiophene-2-carboxamide
• 别名: N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]-5-(2-pyrrolidinyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.937328
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.2941403
• LogD (pH = 7.4): -1.1557429
• Log P: 0.8700611
• 摩尔折射率: 83.9766 cm^3
• 极化性: 32.28895 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.18
• LOG S: -2.56
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5