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

• ChemBase编号: 721780
• 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)NCCCNc1cnccc1
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)NCCCNc1cccnc1
• InChI: InChI=1S/C19H23N3O2/c23-19(22-11-4-10-21-17-6-3-9-20-14-17)16-8-12-24-18-7-2-1-5-15(18)13-16/h1-3,5-7,9,14,16,21H,4,8,10-13H2,(H,22,23)
• InChIKey: XGHPOXOSYBGYCN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 36.050285 Å^3
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.5159025
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1916655
• LogD (pH = 7.4): 1.4944757
• Log P: 1.5008646
• 摩尔折射率: 94.9829 cm^3

Provided by Chembridge

• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 2
• Log P: 1.07
• LOG S: -2.49