N-(furan-2-ylmethyl)-N-(pyridin-2-ylmethyl)-2,3-dihydro-1H-indene-1-carboxamide

• ChemBase编号: 846100
• 分子式: C21H20N2O2
• 平均质量: 332.3957
• 单一同位素质量: 332.15247789
• SMILES: C(=O)(N(Cc1occc1)Cc1ncccc1)C1c2c(CC1)cccc2
• Canonical SMILES: O=C(C1CCc2c1cccc2)N(Cc1ccco1)Cc1ccccn1
• InChI: InChI=1S/C21H20N2O2/c24-21(20-11-10-16-6-1-2-9-19(16)20)23(15-18-8-5-13-25-18)14-17-7-3-4-12-22-17/h1-9,12-13,20H,10-11,14-15H2
• InChIKey: MZOHWXAPKZVSJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-N-(pyridin-2-ylmethyl)-2,3-dihydro-1H-indene-1-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-N-(pyridin-2-ylmethyl)-2,3-dihydro-1H-indene-1-carboxamide
• 别名: N-(2-furylmethyl)-N-(pyridin-2-ylmethyl)indane-1-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.1994073
• LogD (pH = 7.4): 3.2168505
• Log P: 3.2170777
• 摩尔折射率: 95.7317 cm^3
• 极化性: 37.002155 Å^3
• 极化表面积: 46.34 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: 0
• Log P: 2.69
• LOG S: -2.62
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 5