1-(1,4-oxazepan-6-ylmethyl)-3-[3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]urea

• ChemBase编号: 747075
• 分子式: C16H22N6O2
• 平均质量: 330.38488
• 单一同位素质量: 330.18042397
• SMILES: n1cnn(c1)Cc1cc(NC(=O)NCC2CNCCOC2)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)Cn1cncn1)NCC1CNCCOC1
• InChI: InChI=1S/C16H22N6O2/c23-16(19-8-14-7-17-4-5-24-10-14)21-15-3-1-2-13(6-15)9-22-12-18-11-20-22/h1-3,6,11-12,14,17H,4-5,7-10H2,(H2,19,21,23)
• InChIKey: LNPPLNKWTXFKJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,4-oxazepan-6-ylmethyl)-3-[3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]urea
• IUPAC传统名: 1-(1,4-oxazepan-6-ylmethyl)-3-[3-(1,2,4-triazol-1-ylmethyl)phenyl]urea
• 别名: N-(1,4-oxazepan-6-ylmethyl)-N'-[3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.499261
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.1457722
• LogD (pH = 7.4): -2.110148
• Log P: 0.037782226
• 摩尔折射率: 103.5408 cm^3
• 极化性: 34.347275 Å^3
• 极化表面积: 93.1 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: 3
• Log P: -0.65
• LOG S: -2.36
• 极化表面积: 93.1 Å^2
• 可自由旋转的化学键: 5