N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-3-(1H-indol-3-yl)propanamide

• ChemBase编号: 343248
• 分子式: C21H22N2O2
• 平均质量: 334.41158
• 单一同位素质量: 334.16812795
• SMILES: [nH]1cc(c2c1cccc2)CCC(=O)NCC1c2c(CCO1)cccc2
• Canonical SMILES: O=C(CCc1c[nH]c2c1cccc2)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C21H22N2O2/c24-21(10-9-16-13-22-19-8-4-3-6-17(16)19)23-14-20-18-7-2-1-5-15(18)11-12-25-20/h1-8,13,20,22H,9-12,14H2,(H,23,24)
• InChIKey: HLHKPWHXNTTYNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-3-(1H-indol-3-yl)propanamide
• IUPAC传统名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-3-(1H-indol-3-yl)propanamide
• 别名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-3-(1H-indol-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.682675
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.3482113
• LogD (pH = 7.4): 3.3482113
• Log P: 3.3482113
• 摩尔折射率: 98.4079 cm^3
• 极化性: 39.134163 Å^3
• 极化表面积: 54.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.89
• LOG S: -4.11
• 极化表面积: 54.12 Å^2
• 可自由旋转的化学键: 5