(2S)-3-hydroxy-2-{[1-methyl-2-(morpholin-4-yl)-1H-1,3-benzodiazol-5-yl]formamido}propanamide

• ChemBase编号: 570020
• 分子式: C16H21N5O4
• 平均质量: 347.36904
• 单一同位素质量: 347.15935418
• SMILES: c1(nc2c(n1C)ccc(C(=O)N[C@H](C(=O)N)CO)c2)N1CCOCC1
• Canonical SMILES: OC[C@@H](C(=O)N)NC(=O)c1ccc2c(c1)nc(n2C)N1CCOCC1
• InChI: InChI=1S/C16H21N5O4/c1-20-13-3-2-10(15(24)18-12(9-22)14(17)23)8-11(13)19-16(20)21-4-6-25-7-5-21/h2-3,8,12,22H,4-7,9H2,1H3,(H2,17,23)(H,18,24)/t12-/m0/s1
• InChIKey: DSNDGCRXWAWCPG-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-3-hydroxy-2-{[1-methyl-2-(morpholin-4-yl)-1H-1,3-benzodiazol-5-yl]formamido}propanamide
• IUPAC传统名: (2S)-3-hydroxy-2-{[1-methyl-2-(morpholin-4-yl)-1,3-benzodiazol-5-yl]formamido}propanamide
• 别名: N-[(1S)-2-amino-1-(hydroxymethyl)-2-oxoethyl]-1-methyl-2-(4-morpholinyl)-1H-benzimidazole-5-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.355863
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.8302357
• LogD (pH = 7.4): -0.6781818
• Log P: -0.67581517
• 摩尔折射率: 90.7611 cm^3
• 极化性: 35.11091 Å^3
• 极化表面积: 122.71 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: 5
• 质子供体: 3
• Log P: -0.37
• LOG S: -2.73
• 极化表面积: 122.71 Å^2
• 可自由旋转的化学键: 5