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

• ChemBase编号: 446016
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: N1(C(=O)c2c(N(C(=O)C1)C)cccc2)CC(=O)N(CC1OCCCC1)C
• Canonical SMILES: O=C(N(CC1CCCCO1)C)CN1CC(=O)N(c2c(C1=O)cccc2)C
• InChI: InChI=1S/C19H25N3O4/c1-20(11-14-7-5-6-10-26-14)17(23)12-22-13-18(24)21(2)16-9-4-3-8-15(16)19(22)25/h3-4,8-9,14H,5-7,10-13H2,1-2H3
• InChIKey: KRWPALYDWIRPIC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.45358
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.055894207
• LogD (pH = 7.4): 0.05589422
• Log P: 0.05589422
• 摩尔折射率: 96.9055 cm^3
• 极化性: 36.945736 Å^3
• 极化表面积: 70.16 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: 0
• Log P: -0.66
• LOG S: -2.57
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 4