2-(dimethylamino)-N-[2-(pyridin-3-yloxy)ethyl]-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase编号: 558201
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: C1(Cc2c(C1)cccc2)(C(=O)NCCOc1cnccc1)N(C)C
• Canonical SMILES: CN(C1(Cc2c(C1)cccc2)C(=O)NCCOc1cccnc1)C
• InChI: InChI=1S/C19H23N3O2/c1-22(2)19(12-15-6-3-4-7-16(15)13-19)18(23)21-10-11-24-17-8-5-9-20-14-17/h3-9,14H,10-13H2,1-2H3,(H,21,23)
• InChIKey: FKHBXDANMSJOPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-[2-(pyridin-3-yloxy)ethyl]-2,3-dihydro-1H-indene-2-carboxamide
• IUPAC传统名: 2-(dimethylamino)-N-[2-(pyridin-3-yloxy)ethyl]-1,3-dihydroindene-2-carboxamide
• 别名: 2-(dimethylamino)-N-[2-(3-pyridinyloxy)ethyl]-2-indanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.070704
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.47169715
• LogD (pH = 7.4): 1.3219806
• Log P: 1.8522005
• 摩尔折射率: 93.5741 cm^3
• 极化性: 36.437317 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: 4
• 质子供体: 1
• Log P: 2.31
• LOG S: -2.22
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5