N-(1,4-dioxan-2-ylmethyl)-N-methyl-2-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)acetamide

• ChemBase编号: 370652
• 分子式: C15H19N3O4
• 平均质量: 305.32906
• 单一同位素质量: 305.1375561
• SMILES: n1(c(=O)[nH]c2c1cccc2)CC(=O)N(CC1OCCOC1)C
• Canonical SMILES: O=C(N(CC1COCCO1)C)Cn1c(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C15H19N3O4/c1-17(8-11-10-21-6-7-22-11)14(19)9-18-13-5-3-2-4-12(13)16-15(18)20/h2-5,11H,6-10H2,1H3,(H,16,20)
• InChIKey: RLDFPAVZMJOMFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,4-dioxan-2-ylmethyl)-N-methyl-2-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)acetamide
• IUPAC传统名: N-(1,4-dioxan-2-ylmethyl)-N-methyl-2-(2-oxo-3H-1,3-benzodiazol-1-yl)acetamide
• 别名: N-(1,4-dioxan-2-ylmethyl)-N-methyl-2-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.873042
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.10309266
• LogD (pH = 7.4): 0.10309129
• Log P: 0.103092685
• 摩尔折射率: 80.5991 cm^3
• 极化性: 30.426746 Å^3
• 极化表面积: 71.11 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: 4
• 质子供体: 1
• Log P: -0.26
• LOG S: -2.52
• 极化表面积: 76.56 Å^2
• 可自由旋转的化学键: 4