2-(3-{[(1-hydroxybutan-2-yl)(pyridin-2-ylmethyl)amino]methyl}phenoxy)acetamide

• ChemBase编号: 773246
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: N(Cc1cc(OCC(=O)N)ccc1)(Cc1ncccc1)C(CO)CC
• Canonical SMILES: CCC(N(Cc1ccccn1)Cc1cccc(c1)OCC(=O)N)CO
• InChI: InChI=1S/C19H25N3O3/c1-2-17(13-23)22(12-16-7-3-4-9-21-16)11-15-6-5-8-18(10-15)25-14-19(20)24/h3-10,17,23H,2,11-14H2,1H3,(H2,20,24)
• InChIKey: LMQTTWFZQVZQSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[(1-hydroxybutan-2-yl)(pyridin-2-ylmethyl)amino]methyl}phenoxy)acetamide
• IUPAC传统名: 2-(3-{[(1-hydroxybutan-2-yl)(pyridin-2-ylmethyl)amino]methyl}phenoxy)acetamide
• 别名: 2-(3-{[[1-(hydroxymethyl)propyl](pyridin-2-ylmethyl)amino]methyl}phenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 14.917052
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6848973
• LogD (pH = 7.4): 0.9343181
• Log P: 1.26528
• 摩尔折射率: 96.1393 cm^3
• 极化性: 37.779648 Å^3
• 极化表面积: 88.68 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.93
• LOG S: -1.2
• 极化表面积: 88.68 Å^2
• 可自由旋转的化学键: 10