1-(1,4-oxazepan-6-ylmethyl)-3-(2-phenoxyphenyl)urea

• ChemBase编号: 486576
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: C(=O)(Nc1c(Oc2ccccc2)cccc1)NCC1CNCCOC1
• Canonical SMILES: O=C(Nc1ccccc1Oc1ccccc1)NCC1CNCCOC1
• InChI: InChI=1S/C19H23N3O3/c23-19(21-13-15-12-20-10-11-24-14-15)22-17-8-4-5-9-18(17)25-16-6-2-1-3-7-16/h1-9,15,20H,10-14H2,(H2,21,22,23)
• InChIKey: YBEADYHNJJFYKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,4-oxazepan-6-ylmethyl)-3-(2-phenoxyphenyl)urea
• IUPAC传统名: 1-(1,4-oxazepan-6-ylmethyl)-3-(2-phenoxyphenyl)urea
• 别名: N-(1,4-oxazepan-6-ylmethyl)-N'-(2-phenoxyphenyl)urea

理论计算性质

JChem

• Acid pKa: 11.879855
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.1110665
• LogD (pH = 7.4): -0.07561417
• Log P: 2.0722558
• 摩尔折射率: 97.0915 cm^3
• 极化性: 37.368446 Å^3
• 极化表面积: 71.62 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: 4
• 质子供体: 3
• Log P: 2.42
• LOG S: -3.76
• 极化表面积: 71.62 Å^2
• 可自由旋转的化学键: 5