N-(2,3-dihydro-1H-inden-2-yl)-3-[(3S)-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl]propanamide

• ChemBase编号: 222062
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: C1(=O)N[C@H](C(=O)Nc2c1cccc2)CCC(=O)NC1Cc2c(C1)cccc2
• Canonical SMILES: O=C(NC1Cc2c(C1)cccc2)CC[C@@H]1NC(=O)c2c(NC1=O)cccc2
• InChI: InChI=1S/C21H21N3O3/c25-19(22-15-11-13-5-1-2-6-14(13)12-15)10-9-18-21(27)23-17-8-4-3-7-16(17)20(26)24-18/h1-8,15,18H,9-12H2,(H,22,25)(H,23,27)(H,24,26)/t18-/m0/s1
• InChIKey: TYZPZHVGAIQEFY-SFHVURJKSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164277972
• PubChem CID: 39377612

理论计算性质

• Acid pKa: 12.031935
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.3817377
• LogD (pH = 7.4): 2.381729
• Log P: 2.3817384
• 摩尔折射率: 102.6876 cm^3
• 极化性: 38.44015 Å^3
• 极化表面积: 87.3 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