1-[2-(6-methoxynaphthalen-2-yl)morpholin-4-yl]-3-(1H-1,2,4-triazol-1-yl)propan-1-one

• ChemBase编号: 406956
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: N1(C(=O)CCn2ncnc2)CC(c2cc3c(cc(cc3)OC)cc2)OCC1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C1OCCN(C1)C(=O)CCn1cncn1
• InChI: InChI=1S/C20H22N4O3/c1-26-18-5-4-15-10-17(3-2-16(15)11-18)19-12-23(8-9-27-19)20(25)6-7-24-14-21-13-22-24/h2-5,10-11,13-14,19H,6-9,12H2,1H3
• InChIKey: RGOMICWSHKMSCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(6-methoxynaphthalen-2-yl)morpholin-4-yl]-3-(1H-1,2,4-triazol-1-yl)propan-1-one
• IUPAC传统名: 1-[2-(6-methoxynaphthalen-2-yl)morpholin-4-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
• 别名: 2-(6-methoxy-2-naphthyl)-4-[3-(1H-1,2,4-triazol-1-yl)propanoyl]morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.467294
• LogD (pH = 7.4): 1.467534
• Log P: 1.467537
• 摩尔折射率: 112.8058 cm^3
• 极化性: 39.920216 Å^3
• 极化表面积: 69.48 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: 5
• 质子供体: 0
• Log P: 2.11
• LOG S: -3.67
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 5