N,N-dimethyl-6-[(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)amino]pyridine-2-carboxamide

• ChemBase编号: 851864
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: C(=O)(c1nc(NCC2Cc3c(OCC2)cccc3)ccc1)N(C)C
• Canonical SMILES: CN(C(=O)c1cccc(n1)NCC1CCOc2c(C1)cccc2)C
• InChI: InChI=1S/C19H23N3O2/c1-22(2)19(23)16-7-5-9-18(21-16)20-13-14-10-11-24-17-8-4-3-6-15(17)12-14/h3-9,14H,10-13H2,1-2H3,(H,20,21)
• InChIKey: NAWRELRWMVKLOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-6-[(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)amino]pyridine-2-carboxamide
• IUPAC传统名: N,N-dimethyl-6-[(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)amino]pyridine-2-carboxamide
• 别名: N,N-dimethyl-6-[(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)amino]pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.697552
• LogD (pH = 7.4): 2.6981163
• Log P: 2.6981235
• 摩尔折射率: 96.08 cm^3
• 极化性: 35.76316 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.94
• LOG S: -4.08
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 4