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

• ChemBase编号: 226289
• 分子式: C20H19N3O5
• 平均质量: 381.38196
• 单一同位素质量: 381.13247072
• SMILES: N1(C(=O)[C@@H](NC(=O)c2c1cccc2)C)CC(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(CN1C(=O)[C@H](C)NC(=O)c2c1cccc2)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H19N3O5/c1-12-20(26)23(15-5-3-2-4-14(15)19(25)22-12)10-18(24)21-9-13-6-7-16-17(8-13)28-11-27-16/h2-8,12H,9-11H2,1H3,(H,21,24)(H,22,25)/t12-/m0/s1
• InChIKey: LVRWDIFUDRGUEV-LBPRGKRZSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164282199
• PubChem CID: 71692242

理论计算性质

• Acid pKa: 14.193858
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.66185516
• LogD (pH = 7.4): 0.66185516
• Log P: 0.6618552
• 摩尔折射率: 99.1298 cm^3
• 极化性: 38.00775 Å^3
• 极化表面积: 96.97 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