2-{[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl}-5-methyl-1,3,4-thiadiazole

• ChemBase编号: 836844
• 分子式: C15H19N3OS
• 平均质量: 289.39586
• 单一同位素质量: 289.12488324
• SMILES: c1(nnc(s1)C)CN1C(c2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)C1CCCN1Cc1nnc(s1)C
• InChI: InChI=1S/C15H19N3OS/c1-11-16-17-15(20-11)10-18-8-4-7-14(18)12-5-3-6-13(9-12)19-2/h3,5-6,9,14H,4,7-8,10H2,1-2H3
• InChIKey: PUNHGVUNOJQPDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl}-5-methyl-1,3,4-thiadiazole
• IUPAC传统名: 2-{[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl}-5-methyl-1,3,4-thiadiazole
• 别名: 2-{[2-(3-methoxyphenyl)-1-pyrrolidinyl]methyl}-5-methyl-1,3,4-thiadiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.58341074
• LogD (pH = 7.4): 1.8174746
• Log P: 1.9182862
• 摩尔折射率: 81.9866 cm^3
• 极化性: 31.116045 Å^3
• 极化表面积: 38.25 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: 4
• 质子供体: 0
• Log P: 2.18
• LOG S: -2.17
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 4