1-{2-[2-(6-methoxynaphthalen-2-yl)morpholin-4-yl]-2-oxoethyl}pyrrolidin-2-one

• ChemBase编号: 328354
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: N1(C(=O)CN2C(=O)CCC2)CC(c2cc3c(cc(cc3)OC)cc2)OCC1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C1OCCN(C1)C(=O)CN1CCCC1=O
• InChI: InChI=1S/C21H24N2O4/c1-26-18-7-6-15-11-17(5-4-16(15)12-18)19-13-23(9-10-27-19)21(25)14-22-8-2-3-20(22)24/h4-7,11-12,19H,2-3,8-10,13-14H2,1H3
• InChIKey: LWJCSJHEEUDJJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2-(6-methoxynaphthalen-2-yl)morpholin-4-yl]-2-oxoethyl}pyrrolidin-2-one
• IUPAC传统名: 1-{2-[2-(6-methoxynaphthalen-2-yl)morpholin-4-yl]-2-oxoethyl}pyrrolidin-2-one
• 别名: 1-{2-[2-(6-methoxy-2-naphthyl)morpholin-4-yl]-2-oxoethyl}pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 19.42671
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1600049
• LogD (pH = 7.4): 1.1600049
• Log P: 1.1600049
• 摩尔折射率: 101.1255 cm^3
• 极化性: 40.40452 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.4
• LOG S: -3.94
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 4