N-[2-(2-hydroxyethoxy)ethyl]-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 784691
• 分子式: C17H24N4O4
• 平均质量: 348.39686
• 单一同位素质量: 348.17975527
• SMILES: c1(nc2c(n1C)ccc(C(=O)NCCOCCO)c2)N1C[C@H](CC1)O
• Canonical SMILES: OCCOCCNC(=O)c1ccc2c(c1)nc(n2C)N1CC[C@@H](C1)O
• InChI: InChI=1S/C17H24N4O4/c1-20-15-3-2-12(16(24)18-5-8-25-9-7-22)10-14(15)19-17(20)21-6-4-13(23)11-21/h2-3,10,13,22-23H,4-9,11H2,1H3,(H,18,24)/t13-/m0/s1
• InChIKey: RHPQLJPPHSVZEX-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-hydroxyethoxy)ethyl]-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-[2-(2-hydroxyethoxy)ethyl]-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-1,3-benzodiazole-5-carboxamide
• 别名: N-[2-(2-hydroxyethoxy)ethyl]-2-[(3S)-3-hydroxy-1-pyrrolidinyl]-1-methyl-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.344844
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.28989312
• LogD (pH = 7.4): -0.13167101
• Log P: -0.12918738
• 摩尔折射率: 93.9369 cm^3
• 极化性: 36.33482 Å^3
• 极化表面积: 99.85 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: 5
• 质子供体: 3
• Log P: -1.0
• LOG S: -2.2
• 极化表面积: 99.85 Å^2
• 可自由旋转的化学键: 7