1-cyclopentyl-4-[(3-methyl-1,2-oxazol-5-yl)methyl]-1,4-diazepan-6-ol

• ChemBase编号: 488919
• 分子式: C15H25N3O2
• 平均质量: 279.3779
• 单一同位素质量: 279.19467706
• SMILES: N1(CC(CN(Cc2onc(c2)C)CC1)O)C1CCCC1
• Canonical SMILES: OC1CN(CCN(C1)C1CCCC1)Cc1onc(c1)C
• InChI: InChI=1S/C15H25N3O2/c1-12-8-15(20-16-12)11-17-6-7-18(10-14(19)9-17)13-4-2-3-5-13/h8,13-14,19H,2-7,9-11H2,1H3
• InChIKey: YYTZJOZEHGVEEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-[(3-methyl-1,2-oxazol-5-yl)methyl]-1,4-diazepan-6-ol
• IUPAC传统名: 1-cyclopentyl-4-[(3-methyl-1,2-oxazol-5-yl)methyl]-1,4-diazepan-6-ol
• 别名: 1-cyclopentyl-4-[(3-methylisoxazol-5-yl)methyl]-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.515004
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3814194
• LogD (pH = 7.4): -0.8416467
• Log P: 0.9020458
• 摩尔折射率: 78.9375 cm^3
• 极化性: 30.545822 Å^3
• 极化表面积: 52.74 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: 5
• 质子供体: 1
• Log P: 0.69
• LOG S: -0.82
• 极化表面积: 52.74 Å^2
• 可自由旋转的化学键: 3