N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}-3-(1,2-oxazinan-2-yl)propanamide

• ChemBase编号: 599653
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: C1(c2c(C)cccc2)CN(CC1)CCNC(=O)CCN1OCCCC1
• Canonical SMILES: O=C(CCN1CCCCO1)NCCN1CCC(C1)c1ccccc1C
• InChI: InChI=1S/C20H31N3O2/c1-17-6-2-3-7-19(17)18-8-12-22(16-18)14-10-21-20(24)9-13-23-11-4-5-15-25-23/h2-3,6-7,18H,4-5,8-16H2,1H3,(H,21,24)
• InChIKey: XYGSQZVIPPJNAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}-3-(1,2-oxazinan-2-yl)propanamide
• IUPAC传统名: N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}-3-(1,2-oxazinan-2-yl)propanamide
• 别名: N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}-3-(1,2-oxazinan-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 16.069626
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1880386
• LogD (pH = 7.4): 0.54054374
• Log P: 1.7774017
• 摩尔折射率: 101.1521 cm^3
• 极化性: 39.45253 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.31
• LOG S: -4.54
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7