1-(2-hydroxyethyl)-N-[1-(morpholin-4-ylmethyl)cyclopentyl]-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 394581
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: n1c2c(n(c1)CCO)ccc(C(=O)NC1(CN3CCOCC3)CCCC1)c2
• Canonical SMILES: OCCn1cnc2c1ccc(c2)C(=O)NC1(CCCC1)CN1CCOCC1
• InChI: InChI=1S/C20H28N4O3/c25-10-7-24-15-21-17-13-16(3-4-18(17)24)19(26)22-20(5-1-2-6-20)14-23-8-11-27-12-9-23/h3-4,13,15,25H,1-2,5-12,14H2,(H,22,26)
• InChIKey: MDRUYVGXVBGMTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-hydroxyethyl)-N-[1-(morpholin-4-ylmethyl)cyclopentyl]-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 1-(2-hydroxyethyl)-N-[1-(morpholin-4-ylmethyl)cyclopentyl]-1,3-benzodiazole-5-carboxamide
• 别名: 1-(2-hydroxyethyl)-N-[1-(morpholin-4-ylmethyl)cyclopentyl]-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.738446
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.4990104
• LogD (pH = 7.4): 0.83184886
• Log P: 0.94600904
• 摩尔折射率: 103.529 cm^3
• 极化性: 40.87703 Å^3
• 极化表面积: 79.62 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: 5
• 质子供体: 2
• Log P: 0.56
• LOG S: -2.39
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 6