N-(2,2-dimethyloxan-4-yl)-3-[(3R)-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl]propanamide

• ChemBase编号: 226776
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: C1(=O)N[C@@H](C(=O)Nc2c1cccc2)CCC(=O)NC1CC(OCC1)(C)C
• Canonical SMILES: O=C(NC1CCOC(C1)(C)C)CC[C@H]1NC(=O)c2c(NC1=O)cccc2
• InChI: InChI=1S/C19H25N3O4/c1-19(2)11-12(9-10-26-19)20-16(23)8-7-15-18(25)21-14-6-4-3-5-13(14)17(24)22-15/h3-6,12,15H,7-11H2,1-2H3,(H,20,23)(H,21,25)(H,22,24)/t12?,15-/m1/s1
• InChIKey: PYKWQTVARNTDKH-WPZCJLIBSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,2-dimethyloxan-4-yl)-3-[(3R)-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl]propanamide
• IUPAC传统名: N-(2,2-dimethyloxan-4-yl)-3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide

登记号

• PubChem SID: 164282686
• PubChem CID: 71753928

理论计算性质

• Acid pKa: 12.031961
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.92728424
• LogD (pH = 7.4): 0.9272767
• Log P: 0.9272863
• 摩尔折射率: 97.8727 cm^3
• 极化性: 36.94664 Å^3
• 极化表面积: 96.53 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