N-{2-[(3-methylpyridin-4-yl)amino]ethyl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

• ChemBase编号: 858875
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: C(=O)(C1Cc2c(OCC1)cccc2)NCCNc1c(cncc1)C
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)NCCNc1ccncc1C
• InChI: InChI=1S/C19H23N3O2/c1-14-13-20-8-6-17(14)21-9-10-22-19(23)16-7-11-24-18-5-3-2-4-15(18)12-16/h2-6,8,13,16H,7,9-12H2,1H3,(H,20,21)(H,22,23)
• InChIKey: ZHHVUGKMOGWTJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(3-methylpyridin-4-yl)amino]ethyl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• IUPAC传统名: N-{2-[(3-methylpyridin-4-yl)amino]ethyl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• 别名: N-{2-[(3-methylpyridin-4-yl)amino]ethyl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.459011
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9697431
• LogD (pH = 7.4): 1.0221207
• Log P: 1.9543263
• 摩尔折射率: 95.1587 cm^3
• 极化性: 35.96903 Å^3
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.65
• LOG S: -3.84
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 5