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

• ChemBase编号: 226228
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: N1(C(=O)[C@@H](NC(=O)c2c1cccc2)C)CC(=O)NCC1CCOCC1
• Canonical SMILES: O=C(CN1C(=O)[C@H](C)NC(=O)c2c1cccc2)NCC1CCOCC1
• InChI: InChI=1S/C18H23N3O4/c1-12-18(24)21(15-5-3-2-4-14(15)17(23)20-12)11-16(22)19-10-13-6-8-25-9-7-13/h2-5,12-13H,6-11H2,1H3,(H,19,22)(H,20,23)/t12-/m0/s1
• InChIKey: QVFRMTQKCZZYMD-LBPRGKRZSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164282138
• PubChem CID: 71692192

理论计算性质

• Acid pKa: 14.353876
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.26406458
• LogD (pH = 7.4): -0.26406455
• Log P: -0.26406452
• 摩尔折射率: 92.0438 cm^3
• 极化性: 35.113075 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds