N-(1,4-dioxan-2-ylmethyl)-N,1-dimethyl-2-(morpholin-4-yl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 694492
• 分子式: C19H26N4O4
• 平均质量: 374.43414
• 单一同位素质量: 374.19540533
• SMILES: c1(nc2c(n1C)ccc(C(=O)N(CC1OCCOC1)C)c2)N1CCOCC1
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)nc(n2C)N1CCOCC1)CC1COCCO1
• InChI: InChI=1S/C19H26N4O4/c1-21(12-15-13-26-9-10-27-15)18(24)14-3-4-17-16(11-14)20-19(22(17)2)23-5-7-25-8-6-23/h3-4,11,15H,5-10,12-13H2,1-2H3
• InChIKey: JBLZFTRJBRBEIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,4-dioxan-2-ylmethyl)-N,1-dimethyl-2-(morpholin-4-yl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-(1,4-dioxan-2-ylmethyl)-N,1-dimethyl-2-(morpholin-4-yl)-1,3-benzodiazole-5-carboxamide
• 别名: N-(1,4-dioxan-2-ylmethyl)-N,1-dimethyl-2-(4-morpholinyl)-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.9965346
• LogD (pH = 7.4): 1.1469216
• Log P: 1.1492571
• 摩尔折射率: 101.5016 cm^3
• 极化性: 39.42772 Å^3
• 极化表面积: 69.06 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: 0
• Log P: -0.42
• LOG S: -2.88
• 极化表面积: 69.06 Å^2
• 可自由旋转的化学键: 4