2-[2-methyl-4-oxo-1-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indol-3-yl]-N-(pyridin-2-ylmethyl)acetamide

• ChemBase编号: 430640
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: n1(c2c(c(c1C)CC(=O)NCc1ncccc1)C(=O)CCC2)CC1OCCC1
• Canonical SMILES: O=C(Cc1c(C)n(c2c1C(=O)CCC2)CC1CCCO1)NCc1ccccn1
• InChI: InChI=1S/C22H27N3O3/c1-15-18(12-21(27)24-13-16-6-2-3-10-23-16)22-19(8-4-9-20(22)26)25(15)14-17-7-5-11-28-17/h2-3,6,10,17H,4-5,7-9,11-14H2,1H3,(H,24,27)
• InChIKey: HHSRWNIYTXNWHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-methyl-4-oxo-1-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indol-3-yl]-N-(pyridin-2-ylmethyl)acetamide
• IUPAC传统名: 2-[2-methyl-4-oxo-1-(oxolan-2-ylmethyl)-6,7-dihydro-5H-indol-3-yl]-N-(pyridin-2-ylmethyl)acetamide
• 别名: 2-[2-methyl-4-oxo-1-(tetrahydro-2-furanylmethyl)-4,5,6,7-tetrahydro-1H-indol-3-yl]-N-(2-pyridinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.103308
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5917008
• LogD (pH = 7.4): 1.6094517
• Log P: 1.6096832
• 摩尔折射率: 107.3781 cm^3
• 极化性: 41.011932 Å^3
• 极化表面积: 73.22 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: 5
• 质子供体: 1
• Log P: 1.16
• LOG S: -5.23
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 6