2-methyl-5-[4-(3-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]phenol

• ChemBase编号: 565468
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: C(=O)(N1CCN(c2c(cncc2)C)CCC1)c1cc(c(cc1)C)O
• Canonical SMILES: O=C(c1ccc(c(c1)O)C)N1CCCN(CC1)c1ccncc1C
• InChI: InChI=1S/C19H23N3O2/c1-14-4-5-16(12-18(14)23)19(24)22-9-3-8-21(10-11-22)17-6-7-20-13-15(17)2/h4-7,12-13,23H,3,8-11H2,1-2H3
• InChIKey: XHCFPCLZSUDDDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-[4-(3-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]phenol
• IUPAC传统名: 2-methyl-5-[4-(3-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]phenol
• 别名: 2-methyl-5-{[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]carbonyl}phenol

理论计算性质

JChem

• Acid pKa: 9.4762535
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5904903
• LogD (pH = 7.4): 1.643952
• Log P: 2.0394018
• 摩尔折射率: 96.2502 cm^3
• 极化性: 35.603596 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.67
• LOG S: -2.42
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 2