3-[5-chloro-2-(1H-1,2,4-triazol-1-yl)phenyl]-1-(1,4-oxazepan-6-ylmethyl)urea

• ChemBase编号: 719410
• 分子式: C15H19ClN6O2
• 平均质量: 350.80336
• 单一同位素质量: 350.12580156
• SMILES: n1(c2c(NC(=O)NCC3CNCCOC3)cc(cc2)Cl)ncnc1
• Canonical SMILES: O=C(Nc1cc(Cl)ccc1n1cncn1)NCC1CNCCOC1
• InChI: InChI=1S/C15H19ClN6O2/c16-12-1-2-14(22-10-18-9-20-22)13(5-12)21-15(23)19-7-11-6-17-3-4-24-8-11/h1-2,5,9-11,17H,3-4,6-8H2,(H2,19,21,23)
• InChIKey: YIOXJQBSROGDPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-chloro-2-(1H-1,2,4-triazol-1-yl)phenyl]-1-(1,4-oxazepan-6-ylmethyl)urea
• IUPAC传统名: 3-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-1-(1,4-oxazepan-6-ylmethyl)urea
• 别名: N-[5-chloro-2-(1H-1,2,4-triazol-1-yl)phenyl]-N'-(1,4-oxazepan-6-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 12.2669935
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.6081107
• LogD (pH = 7.4): -1.5725938
• Log P: 0.57531226
• 摩尔折射率: 93.1913 cm^3
• 极化性: 35.148434 Å^3
• 极化表面积: 93.1 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.62
• LOG S: -2.29
• 极化表面积: 93.1 Å^2
• 可自由旋转的化学键: 4