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

• ChemBase编号: 625717
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: c1(nc2c(n1C)ccc(C(=O)NCc1onc(c1)CC)c2)N1C[C@H](CC1)O
• Canonical SMILES: CCc1noc(c1)CNC(=O)c1ccc2c(c1)nc(n2C)N1CC[C@@H](C1)O
• InChI: InChI=1S/C19H23N5O3/c1-3-13-9-15(27-22-13)10-20-18(26)12-4-5-17-16(8-12)21-19(23(17)2)24-7-6-14(25)11-24/h4-5,8-9,14,25H,3,6-7,10-11H2,1-2H3,(H,20,26)/t14-/m0/s1
• InChIKey: QSNASEIRYCFFTM-AWEZNQCLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.202855
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2891059
• LogD (pH = 7.4): 1.4463508
• Log P: 1.4488158
• 摩尔折射率: 101.7516 cm^3
• 极化性: 38.666718 Å^3
• 极化表面积: 96.42 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: 2
• Log P: 0.65
• LOG S: -2.45
• 极化表面积: 96.42 Å^2
• 可自由旋转的化学键: 5