3,4-dimethoxy-N-[2-(4-methyl-5-{[2-(morpholin-4-yl)ethyl]sulfanyl}-4H-1,2,4-triazol-3-yl)ethyl]benzamide

• ChemBase编号: 748452
• 分子式: C20H29N5O4S
• 平均质量: 435.54036
• 单一同位素质量: 435.19402543
• SMILES: n1(c(nnc1CCNC(=O)c1cc(c(cc1)OC)OC)SCCN1CCOCC1)C
• Canonical SMILES: COc1cc(ccc1OC)C(=O)NCCc1nnc(n1C)SCCN1CCOCC1
• InChI: InChI=1S/C20H29N5O4S/c1-24-18(22-23-20(24)30-13-10-25-8-11-29-12-9-25)6-7-21-19(26)15-4-5-16(27-2)17(14-15)28-3/h4-5,14H,6-13H2,1-3H3,(H,21,26)
• InChIKey: ZIHKWFHMLFNMTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,4-dimethoxy-N-[2-(4-methyl-5-{[2-(morpholin-4-yl)ethyl]sulfanyl}-4H-1,2,4-triazol-3-yl)ethyl]benzamide
• IUPAC传统名: 3,4-dimethoxy-N-[2-(4-methyl-5-{[2-(morpholin-4-yl)ethyl]sulfanyl}-1,2,4-triazol-3-yl)ethyl]benzamide
• 别名: 3,4-dimethoxy-N-[2-(4-methyl-5-{[2-(4-morpholinyl)ethyl]thio}-4H-1,2,4-triazol-3-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.712162
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.015651165
• LogD (pH = 7.4): 0.74002296
• Log P: 0.7645521
• 摩尔折射率: 119.1952 cm^3
• 极化性: 44.831978 Å^3
• 极化表面积: 90.74 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: -0.24
• LOG S: -3.58
• 极化表面积: 90.74 Å^2
• 可自由旋转的化学键: 8