1-(1,4-oxazepan-6-ylmethyl)-3-[4-(pyridin-2-ylmethoxy)phenyl]urea

• ChemBase编号: 843519
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: C(=O)(Nc1ccc(OCc2ncccc2)cc1)NCC1CNCCOC1
• Canonical SMILES: O=C(Nc1ccc(cc1)OCc1ccccn1)NCC1CNCCOC1
• InChI: InChI=1S/C19H24N4O3/c24-19(22-12-15-11-20-9-10-25-13-15)23-16-4-6-18(7-5-16)26-14-17-3-1-2-8-21-17/h1-8,15,20H,9-14H2,(H2,22,23,24)
• InChIKey: RBSXZPDWGNWREM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.196006
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.1886365
• LogD (pH = 7.4): -1.1454587
• Log P: 1.00257
• 摩尔折射率: 99.2474 cm^3
• 极化性: 38.254646 Å^3
• 极化表面积: 84.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.26
• LOG S: -2.03
• 极化表面积: 84.51 Å^2
• 可自由旋转的化学键: 6