N-[(5-amino-1,3,4-thiadiazol-2-yl)(phenyl)methyl]-3-(1H-indol-3-yl)propanamide

• ChemBase编号: 549495
• 分子式: C20H19N5OS
• 平均质量: 377.46276
• 单一同位素质量: 377.13103125
• SMILES: c1(sc(nn1)N)C(NC(=O)CCc1c[nH]c2c1cccc2)c1ccccc1
• Canonical SMILES: O=C(NC(c1nnc(s1)N)c1ccccc1)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H19N5OS/c21-20-25-24-19(27-20)18(13-6-2-1-3-7-13)23-17(26)11-10-14-12-22-16-9-5-4-8-15(14)16/h1-9,12,18,22H,10-11H2,(H2,21,25)(H,23,26)
• InChIKey: UEHDUKDRRVIUDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-amino-1,3,4-thiadiazol-2-yl)(phenyl)methyl]-3-(1H-indol-3-yl)propanamide
• IUPAC传统名: N-[(5-amino-1,3,4-thiadiazol-2-yl)(phenyl)methyl]-3-(1H-indol-3-yl)propanamide
• 别名: N-[(5-amino-1,3,4-thiadiazol-2-yl)(phenyl)methyl]-3-(1H-indol-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 12.224712
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.9354954
• LogD (pH = 7.4): 2.9354916
• Log P: 2.9354973
• 摩尔折射率: 107.5744 cm^3
• 极化性: 41.330284 Å^3
• 极化表面积: 96.69 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: 3
• 质子供体: 3
• Log P: 1.64
• LOG S: -3.34
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 6