N-(1,4-dioxan-2-ylmethyl)-N-methyl-2-(1-methyl-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-4-yl)acetamide

• ChemBase编号: 420906
• 分子式: C18H23N3O5
• 平均质量: 361.39232
• 单一同位素质量: 361.16377085
• SMILES: N1(C(=O)c2c(N(C(=O)C1)C)cccc2)CC(=O)N(CC1OCCOC1)C
• Canonical SMILES: O=C(N(CC1COCCO1)C)CN1CC(=O)N(c2c(C1=O)cccc2)C
• InChI: InChI=1S/C18H23N3O5/c1-19(9-13-12-25-7-8-26-13)16(22)10-21-11-17(23)20(2)15-6-4-3-5-14(15)18(21)24/h3-6,13H,7-12H2,1-2H3
• InChIKey: IJSDORHMTMVLIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,4-dioxan-2-ylmethyl)-N-methyl-2-(1-methyl-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-4-yl)acetamide
• IUPAC传统名: N-(1,4-dioxan-2-ylmethyl)-N-methyl-2-(1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl)acetamide
• 别名: N-(1,4-dioxan-2-ylmethyl)-N-methyl-2-(1-methyl-2,5-dioxo-1,2,3,5-tetrahydro-4H-1,4-benzodiazepin-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 18.452696
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0129724
• LogD (pH = 7.4): -1.0129724
• Log P: -1.0129724
• 摩尔折射率: 93.838 cm^3
• 极化性: 35.84512 Å^3
• 极化表面积: 79.39 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: -1.52
• LOG S: -1.85
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 4