1-(4-methoxyphenyl)-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]cyclopentane-1-carboxamide

• ChemBase编号: 421116
• 分子式: C18H23N3O2S
• 平均质量: 345.45912
• 单一同位素质量: 345.15109799
• SMILES: n1nc(sc1CCNC(=O)C1(c2ccc(cc2)OC)CCCC1)C
• Canonical SMILES: COc1ccc(cc1)C1(CCCC1)C(=O)NCCc1nnc(s1)C
• InChI: InChI=1S/C18H23N3O2S/c1-13-20-21-16(24-13)9-12-19-17(22)18(10-3-4-11-18)14-5-7-15(23-2)8-6-14/h5-8H,3-4,9-12H2,1-2H3,(H,19,22)
• InChIKey: VMBCFRKNBCRYEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]cyclopentane-1-carboxamide
• IUPAC传统名: 1-(4-methoxyphenyl)-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]cyclopentane-1-carboxamide
• 别名: 1-(4-methoxyphenyl)-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.920522
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3272283
• LogD (pH = 7.4): 2.3272314
• Log P: 2.3272314
• 摩尔折射率: 95.4339 cm^3
• 极化性: 36.338234 Å^3
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.1
• LOG S: -3.51
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 6