1-{[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl}-2-methyl-1,4-diazepan-5-one

• ChemBase编号: 620390
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: N1(Cc2cc(Cn3ncnc3)c(cc2)OC)CCC(=O)NCC1C
• Canonical SMILES: COc1ccc(cc1Cn1cncn1)CN1CCC(=O)NCC1C
• InChI: InChI=1S/C17H23N5O2/c1-13-8-19-17(23)5-6-21(13)9-14-3-4-16(24-2)15(7-14)10-22-12-18-11-20-22/h3-4,7,11-13H,5-6,8-10H2,1-2H3,(H,19,23)
• InChIKey: UDJVVHVSQFAGDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl}-2-methyl-1,4-diazepan-5-one
• IUPAC传统名: 1-{[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl}-2-methyl-1,4-diazepan-5-one
• 别名: 1-[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)benzyl]-2-methyl-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 14.045421
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9851838
• LogD (pH = 7.4): -0.21184647
• Log P: 0.59956443
• 摩尔折射率: 103.7067 cm^3
• 极化性: 35.03026 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.13
• LOG S: -2.57
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5