3-(2-methyl-1H-indol-1-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)propanamide

• ChemBase编号: 459139
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: n1(c(cc2c1cccc2)C)CCC(=O)N(Cc1ncccc1)CC1OCCC1
• Canonical SMILES: O=C(N(Cc1ccccn1)CC1CCCO1)CCn1c(C)cc2c1cccc2
• InChI: InChI=1S/C23H27N3O2/c1-18-15-19-7-2-3-10-22(19)26(18)13-11-23(27)25(17-21-9-6-14-28-21)16-20-8-4-5-12-24-20/h2-5,7-8,10,12,15,21H,6,9,11,13-14,16-17H2,1H3
• InChIKey: WOZZDAANNJJCIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methyl-1H-indol-1-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)propanamide
• IUPAC传统名: 3-(2-methylindol-1-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)propanamide
• 别名: 3-(2-methyl-1H-indol-1-yl)-N-(pyridin-2-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8398275
• LogD (pH = 7.4): 2.8572848
• Log P: 2.8575125
• 摩尔折射率: 109.7787 cm^3
• 极化性: 43.751213 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.72
• LOG S: -3.83
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 7