N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-{2,5-dioxo-3-phenyl-1-[2-(pyridin-2-yl)ethyl]pyrrolidin-3-yl}-N-methylacetamide

• ChemBase编号: 827920
• 分子式: C29H29N3O4
• 平均质量: 483.55826
• 单一同位素质量: 483.21580642
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(CC1Oc2c(C1)cccc2)C)c1ccccc1)CCc1ncccc1
• Canonical SMILES: O=C(N(CC1Cc2c(O1)cccc2)C)CC1(CC(=O)N(C1=O)CCc1ccccn1)c1ccccc1
• InChI: InChI=1S/C29H29N3O4/c1-31(20-24-17-21-9-5-6-13-25(21)36-24)26(33)18-29(22-10-3-2-4-11-22)19-27(34)32(28(29)35)16-14-23-12-7-8-15-30-23/h2-13,15,24H,14,16-20H2,1H3
• InChIKey: SYDVDOIDIVYHPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-{2,5-dioxo-3-phenyl-1-[2-(pyridin-2-yl)ethyl]pyrrolidin-3-yl}-N-methylacetamide
• IUPAC传统名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-{2,5-dioxo-3-phenyl-1-[2-(pyridin-2-yl)ethyl]pyrrolidin-3-yl}-N-methylacetamide
• 别名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-{2,5-dioxo-3-phenyl-1-[2-(2-pyridinyl)ethyl]-3-pyrrolidinyl}-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 18.60454
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.752804
• LogD (pH = 7.4): 2.796152
• Log P: 2.796736
• 摩尔折射率: 134.3955 cm^3
• 极化性: 52.421032 Å^3
• 极化表面积: 79.81 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.46
• LOG S: -5.83
• 极化表面积: 79.81 Å^2
• 可自由旋转的化学键: 8