1-[2-(naphthalen-1-ylmethyl)morpholin-4-yl]-3-(pyrazin-2-yl)propan-1-one

• ChemBase编号: 828365
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: N1(C(=O)CCc2nccnc2)CC(Cc2c3c(ccc2)cccc3)OCC1
• Canonical SMILES: O=C(N1CCOC(C1)Cc1cccc2c1cccc2)CCc1cnccn1
• InChI: InChI=1S/C22H23N3O2/c26-22(9-8-19-15-23-10-11-24-19)25-12-13-27-20(16-25)14-18-6-3-5-17-4-1-2-7-21(17)18/h1-7,10-11,15,20H,8-9,12-14,16H2
• InChIKey: SPSRFRFEGFHIQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(naphthalen-1-ylmethyl)morpholin-4-yl]-3-(pyrazin-2-yl)propan-1-one
• IUPAC传统名: 1-[2-(naphthalen-1-ylmethyl)morpholin-4-yl]-3-(pyrazin-2-yl)propan-1-one
• 别名: 2-(1-naphthylmethyl)-4-[3-(2-pyrazinyl)propanoyl]morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9784166
• LogD (pH = 7.4): 1.9784211
• Log P: 1.9784211
• 摩尔折射率: 103.4071 cm^3
• 极化性: 41.55081 Å^3
• 极化表面积: 55.32 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: 0
• Log P: 2.09
• LOG S: -3.62
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 5