2-(2,3-dihydro-1H-inden-1-yl)-N-(pyridin-3-ylmethyl)-N-(thiophen-3-ylmethyl)acetamide

• ChemBase编号: 859682
• 分子式: C22H22N2OS
• 平均质量: 362.48788
• 单一同位素质量: 362.14528433
• SMILES: C(=O)(N(Cc1cscc1)Cc1cnccc1)CC1c2c(CC1)cccc2
• Canonical SMILES: O=C(N(Cc1cscc1)Cc1cccnc1)CC1CCc2c1cccc2
• InChI: InChI=1S/C22H22N2OS/c25-22(12-20-8-7-19-5-1-2-6-21(19)20)24(15-18-9-11-26-16-18)14-17-4-3-10-23-13-17/h1-6,9-11,13,16,20H,7-8,12,14-15H2
• InChIKey: VMAYGVYCXHCHMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-inden-1-yl)-N-(pyridin-3-ylmethyl)-N-(thiophen-3-ylmethyl)acetamide
• IUPAC传统名: 2-(2,3-dihydro-1H-inden-1-yl)-N-(pyridin-3-ylmethyl)-N-(thiophen-3-ylmethyl)acetamide
• 别名: 2-(2,3-dihydro-1H-inden-1-yl)-N-(3-pyridinylmethyl)-N-(3-thienylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.9721403
• LogD (pH = 7.4): 4.043393
• Log P: 4.0444026
• 摩尔折射率: 105.5439 cm^3
• 极化性: 40.55553 Å^3
• 极化表面积: 33.2 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: 2
• 质子供体: 0
• Log P: 3.64
• LOG S: -3.65
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 6