2-(6-methoxynaphthalen-2-yl)-4-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]morpholine

• ChemBase编号: 757525
• 分子式: C19H21N3O2S
• 平均质量: 355.45394
• 单一同位素质量: 355.13544793
• SMILES: c1(nnc(s1)C)CN1CC(c2cc3c(cc(cc3)OC)cc2)OCC1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C1OCCN(C1)Cc1nnc(s1)C
• InChI: InChI=1S/C19H21N3O2S/c1-13-20-21-19(25-13)12-22-7-8-24-18(11-22)16-4-3-15-10-17(23-2)6-5-14(15)9-16/h3-6,9-10,18H,7-8,11-12H2,1-2H3
• InChIKey: XZSOKFUULHFGFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6-methoxynaphthalen-2-yl)-4-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]morpholine
• IUPAC传统名: 2-(6-methoxynaphthalen-2-yl)-4-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]morpholine
• 别名: 2-(6-methoxy-2-naphthyl)-4-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0046089
• LogD (pH = 7.4): 2.2785683
• Log P: 2.2834651
• 摩尔折射率: 99.9703 cm^3
• 极化性: 39.30234 Å^3
• 极化表面积: 47.48 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: 5
• 质子供体: 0
• Log P: 3.14
• LOG S: -3.46
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 4