3-(3-methoxyphenyl)-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}propanamide

• ChemBase编号: 523594
• 分子式: C16H21N3O2S2
• 平均质量: 351.48684
• 单一同位素质量: 351.10751893
• SMILES: s1c(nnc1C)SCCCNC(=O)CCc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CCC(=O)NCCCSc1nnc(s1)C
• InChI: InChI=1S/C16H21N3O2S2/c1-12-18-19-16(23-12)22-10-4-9-17-15(20)8-7-13-5-3-6-14(11-13)21-2/h3,5-6,11H,4,7-10H2,1-2H3,(H,17,20)
• InChIKey: UKVHAYZQCRUKGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methoxyphenyl)-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}propanamide
• IUPAC传统名: 3-(3-methoxyphenyl)-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}propanamide
• 别名: 3-(3-methoxyphenyl)-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.990308
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.283103
• LogD (pH = 7.4): 2.2831056
• Log P: 2.2831056
• 摩尔折射率: 96.1564 cm^3
• 极化性: 36.47234 Å^3
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.38
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 9