1-[5-(3,4-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]-4-(pyridin-2-ylmethyl)-1,4-diazepane

• ChemBase编号: 626249
• 分子式: C24H28N4O3
• 平均质量: 420.50412
• 单一同位素质量: 420.21614078
• SMILES: c1(noc(c1)COc1cc(c(cc1)C)C)C(=O)N1CCN(Cc2ncccc2)CCC1
• Canonical SMILES: O=C(c1noc(c1)COc1ccc(c(c1)C)C)N1CCCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C24H28N4O3/c1-18-7-8-21(14-19(18)2)30-17-22-15-23(26-31-22)24(29)28-11-5-10-27(12-13-28)16-20-6-3-4-9-25-20/h3-4,6-9,14-15H,5,10-13,16-17H2,1-2H3
• InChIKey: FDQRVHBGRDISGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(3,4-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]-4-(pyridin-2-ylmethyl)-1,4-diazepane
• IUPAC传统名: 1-[5-(3,4-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]-4-(pyridin-2-ylmethyl)-1,4-diazepane
• 别名: 1-({5-[(3,4-dimethylphenoxy)methyl]-3-isoxazolyl}carbonyl)-4-(2-pyridinylmethyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2206953
• LogD (pH = 7.4): 3.0017002
• Log P: 3.0306315
• 摩尔折射率: 119.8845 cm^3
• 极化性: 45.33436 Å^3
• 极化表面积: 71.7 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: 6
• 质子供体: 0
• Log P: 2.53
• LOG S: -3.7
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 6