2-methyl-1-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}-1,4-diazepan-5-one

• ChemBase编号: 818089
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: N1(CCC(=O)NCC1C)Cc1ccc(OCc2ncccc2)cc1
• Canonical SMILES: O=C1CCN(C(CN1)C)Cc1ccc(cc1)OCc1ccccn1
• InChI: InChI=1S/C19H23N3O2/c1-15-12-21-19(23)9-11-22(15)13-16-5-7-18(8-6-16)24-14-17-4-2-3-10-20-17/h2-8,10,15H,9,11-14H2,1H3,(H,21,23)
• InChIKey: SIKWYNKQLDOOBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}-1,4-diazepan-5-one
• IUPAC传统名: 2-methyl-1-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}-1,4-diazepan-5-one
• 别名: 2-methyl-1-[4-(pyridin-2-ylmethoxy)benzyl]-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 14.310359
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.051501
• LogD (pH = 7.4): 0.7241135
• Log P: 1.7220235
• 摩尔折射率: 92.9501 cm^3
• 极化性: 36.431114 Å^3
• 极化表面积: 54.46 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: 1
• Log P: 0.67
• LOG S: -0.84
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5