4-(2,3-dihydro-1H-inden-2-yl)-3-{2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-oxoethyl}piperazin-2-one

• ChemBase编号: 821814
• 分子式: C25H30N4O4
• 平均质量: 450.5301
• 单一同位素质量: 450.22670546
• SMILES: N1(C(CC(=O)N2CCN(C(=O)c3occc3)CCC2)C(=O)NCC1)C1Cc2c(C1)cccc2
• Canonical SMILES: O=C(N1CCCN(CC1)C(=O)c1ccco1)CC1C(=O)NCCN1C1Cc2c(C1)cccc2
• InChI: InChI=1S/C25H30N4O4/c30-23(27-9-4-10-28(13-12-27)25(32)22-7-3-14-33-22)17-21-24(31)26-8-11-29(21)20-15-18-5-1-2-6-19(18)16-20/h1-3,5-7,14,20-21H,4,8-13,15-17H2,(H,26,31)
• InChIKey: NAIRCSHYVWPCQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,3-dihydro-1H-inden-2-yl)-3-{2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-oxoethyl}piperazin-2-one
• IUPAC传统名: 4-(2,3-dihydro-1H-inden-2-yl)-3-{2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-oxoethyl}piperazin-2-one
• 别名: 4-(2,3-dihydro-1H-inden-2-yl)-3-{2-[4-(2-furoyl)-1,4-diazepan-1-yl]-2-oxoethyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.069805
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9806862
• LogD (pH = 7.4): 0.45946077
• Log P: 0.64190775
• 摩尔折射率: 123.563 cm^3
• 极化性: 47.042984 Å^3
• 极化表面积: 86.1 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: 5
• 质子供体: 1
• Log P: 1.47
• LOG S: -2.13
• 极化表面积: 86.1 Å^2
• 可自由旋转的化学键: 4