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

• ChemBase编号: 428480
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: n1nn(cn1)CCC(=O)N1CC(c2cc3c(cc(cc3)OC)cc2)OCC1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C1OCCN(C1)C(=O)CCn1cnnn1
• InChI: InChI=1S/C19H21N5O3/c1-26-17-5-4-14-10-16(3-2-15(14)11-17)18-12-23(8-9-27-18)19(25)6-7-24-13-20-21-22-24/h2-5,10-11,13,18H,6-9,12H2,1H3
• InChIKey: FNEAKWLRANFDIU-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-1,2,3,4-tetrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[2-(6-methoxynaphthalen-2-yl)morpholin-4-yl]-3-(1,2,3,4-tetrazol-1-yl)propan-1-one
• 别名: 2-(6-methoxy-2-naphthyl)-4-[3-(1H-tetrazol-1-yl)propanoyl]morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.1056623
• LogD (pH = 7.4): 1.1056625
• Log P: 1.1056625
• 摩尔折射率: 112.2049 cm^3
• 极化性: 39.06502 Å^3
• 极化表面积: 82.37 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: 6
• 质子供体: 0
• Log P: 2.38
• LOG S: -3.91
• 极化表面积: 82.37 Å^2
• 可自由旋转的化学键: 5