5-methoxy-1-methyl-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)-1H-indole-2-carboxamide

• ChemBase编号: 748462
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)N(Cc1ncccc1)CC1OCCC1
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)N(Cc1ccccn1)CC1CCCO1
• InChI: InChI=1S/C22H25N3O3/c1-24-20-9-8-18(27-2)12-16(20)13-21(24)22(26)25(15-19-7-5-11-28-19)14-17-6-3-4-10-23-17/h3-4,6,8-10,12-13,19H,5,7,11,14-15H2,1-2H3
• InChIKey: WDXKZSXIXGXACU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-1-methyl-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)-1H-indole-2-carboxamide
• IUPAC传统名: 5-methoxy-1-methyl-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)indole-2-carboxamide
• 别名: 5-methoxy-1-methyl-N-(2-pyridinylmethyl)-N-(tetrahydro-2-furanylmethyl)-1H-indole-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3451965
• LogD (pH = 7.4): 2.3626404
• Log P: 2.3628678
• 摩尔折射率: 107.4419 cm^3
• 极化性: 42.35341 Å^3
• 极化表面积: 56.59 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: 4
• 质子供体: 0
• Log P: 0.65
• LOG S: -1.22
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 6