3-(3-{[(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)amino]methyl}-1H-indol-1-yl)propanamide

• ChemBase编号: 545855
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: n1(cc(c2c1cccc2)CNCc1cc2c(OCCC2)cc1)CCC(=O)N
• Canonical SMILES: NC(=O)CCn1cc(c2c1cccc2)CNCc1ccc2c(c1)CCCO2
• InChI: InChI=1S/C22H25N3O2/c23-22(26)9-10-25-15-18(19-5-1-2-6-20(19)25)14-24-13-16-7-8-21-17(12-16)4-3-11-27-21/h1-2,5-8,12,15,24H,3-4,9-11,13-14H2,(H2,23,26)
• InChIKey: WZNYWUAMBQJTOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-{[(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)amino]methyl}-1H-indol-1-yl)propanamide
• IUPAC传统名: 3-(3-{[(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)amino]methyl}indol-1-yl)propanamide
• 别名: 3-(3-{[(3,4-dihydro-2H-chromen-6-ylmethyl)amino]methyl}-1H-indol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 16.613304
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.30386922
• LogD (pH = 7.4): 1.0035808
• Log P: 2.8133452
• 摩尔折射率: 106.8818 cm^3
• 极化性: 42.48626 Å^3
• 极化表面积: 69.28 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: 2
• Log P: 2.49
• LOG S: -3.97
• 极化表面积: 69.28 Å^2
• 可自由旋转的化学键: 7