N-[(3-hydroxypyrrolidin-3-yl)methyl]-1-methyl-2-(morpholin-4-yl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 631891
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: c1(nc2c(n1C)ccc(C(=O)NCC1(CCNC1)O)c2)N1CCOCC1
• Canonical SMILES: O=C(c1ccc2c(c1)nc(n2C)N1CCOCC1)NCC1(O)CNCC1
• InChI: InChI=1S/C18H25N5O3/c1-22-15-3-2-13(16(24)20-12-18(25)4-5-19-11-18)10-14(15)21-17(22)23-6-8-26-9-7-23/h2-3,10,19,25H,4-9,11-12H2,1H3,(H,20,24)
• InChIKey: JNIGPHDIJQGTNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-hydroxypyrrolidin-3-yl)methyl]-1-methyl-2-(morpholin-4-yl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-[(3-hydroxypyrrolidin-3-yl)methyl]-1-methyl-2-(morpholin-4-yl)-1,3-benzodiazole-5-carboxamide
• 别名: N-[(3-hydroxy-3-pyrrolidinyl)methyl]-1-methyl-2-(4-morpholinyl)-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.912705
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.4413922
• LogD (pH = 7.4): -2.8800352
• Log P: -0.05124501
• 摩尔折射率: 98.2896 cm^3
• 极化性: 38.337154 Å^3
• 极化表面积: 91.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.71
• LOG S: -2.52
• 极化表面积: 91.65 Å^2
• 可自由旋转的化学键: 4