N-(2,3-dihydro-1H-inden-2-yl)-N-methyl-2-(morpholin-4-yl)pyridine-3-carboxamide

• ChemBase编号: 388334
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: c1(C(=O)N(C2Cc3c(C2)cccc3)C)c(N2CCOCC2)nccc1
• Canonical SMILES: CN(C(=O)c1cccnc1N1CCOCC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C20H23N3O2/c1-22(17-13-15-5-2-3-6-16(15)14-17)20(24)18-7-4-8-21-19(18)23-9-11-25-12-10-23/h2-8,17H,9-14H2,1H3
• InChIKey: XTFBNKQRTJPPDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-2-yl)-N-methyl-2-(morpholin-4-yl)pyridine-3-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1H-inden-2-yl)-N-methyl-2-(morpholin-4-yl)pyridine-3-carboxamide
• 别名: N-(2,3-dihydro-1H-inden-2-yl)-N-methyl-2-morpholin-4-ylnicotinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.519502
• LogD (pH = 7.4): 2.648416
• Log P: 2.6503565
• 摩尔折射率: 98.9369 cm^3
• 极化性: 36.960285 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.11
• LOG S: -2.61
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 3