2-(methylamino)-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)benzamide

• ChemBase编号: 490084
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: C(=O)(c1c(NC)cccc1)N(Cc1ncccc1)CC1OCCC1
• Canonical SMILES: CNc1ccccc1C(=O)N(Cc1ccccn1)CC1CCCO1
• InChI: InChI=1S/C19H23N3O2/c1-20-18-10-3-2-9-17(18)19(23)22(14-16-8-6-12-24-16)13-15-7-4-5-11-21-15/h2-5,7,9-11,16,20H,6,8,12-14H2,1H3
• InChIKey: XNSBQGPOLRZBJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylamino)-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)benzamide
• IUPAC传统名: 2-(methylamino)-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)benzamide
• 别名: 2-(methylamino)-N-(pyridin-2-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.382471
• LogD (pH = 7.4): 2.4006414
• Log P: 2.400878
• 摩尔折射率: 95.3118 cm^3
• 极化性: 35.84674 Å^3
• 极化表面积: 54.46 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: 3
• 质子供体: 1
• Log P: 2.08
• LOG S: -2.05
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6