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

• ChemBase编号: 554403
• 分子式: C20H24N2O2
• 平均质量: 324.41676
• 单一同位素质量: 324.18377802
• SMILES: C(=O)(N(Cc1ncccc1)C(CO)CC)C1Cc2c(C1)cccc2
• Canonical SMILES: CCC(N(C(=O)C1Cc2c(C1)cccc2)Cc1ccccn1)CO
• InChI: InChI=1S/C20H24N2O2/c1-2-19(14-23)22(13-18-9-5-6-10-21-18)20(24)17-11-15-7-3-4-8-16(15)12-17/h3-10,17,19,23H,2,11-14H2,1H3
• InChIKey: BQNGTNNBOWJOTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-hydroxybutan-2-yl)-N-(pyridin-2-ylmethyl)-2,3-dihydro-1H-indene-2-carboxamide
• IUPAC传统名: N-(1-hydroxybutan-2-yl)-N-(pyridin-2-ylmethyl)-2,3-dihydro-1H-indene-2-carboxamide
• 别名: N-[1-(hydroxymethyl)propyl]-N-(pyridin-2-ylmethyl)indane-2-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1
• Log P: 2.04
• LOG S: -2.0

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.094258
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.663681
• LogD (pH = 7.4): 2.681126
• Log P: 2.6813533
• 摩尔折射率: 93.9633 cm^3
• 极化性: 36.693253 Å^3
• 极化表面积: 53.43 Å^2