3-(adamantan-1-yl)-1-(1,4-oxazepan-6-ylmethyl)urea

• ChemBase编号: 755397
• 分子式: C17H29N3O2
• 平均质量: 307.43106
• 单一同位素质量: 307.22597718
• SMILES: C12(NC(=O)NCC3CNCCOC3)CC3CC(C1)CC(C2)C3
• Canonical SMILES: O=C(NC12CC3CC(C2)CC(C1)C3)NCC1CNCCOC1
• InChI: InChI=1S/C17H29N3O2/c21-16(19-10-15-9-18-1-2-22-11-15)20-17-6-12-3-13(7-17)5-14(4-12)8-17/h12-15,18H,1-11H2,(H2,19,20,21)
• InChIKey: CDXLSBYKVHZIMX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.176272
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -2.5375273
• LogD (pH = 7.4): -1.5021222
• Log P: 0.64580667
• 摩尔折射率: 84.9091 cm^3
• 极化性: 33.69498 Å^3
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.21
• LOG S: -2.48
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 3