N-{5H,6H,7H,8H,9H,10H-cyclohepta[b]indol-2-ylmethyl}-3-(1,2-oxazolidin-2-yl)propanamide

• ChemBase编号: 344478
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: [nH]1c2c(c3c1ccc(c3)CNC(=O)CCN1OCCC1)CCCCC2
• Canonical SMILES: O=C(NCc1ccc2c(c1)c1CCCCCc1[nH]2)CCN1CCCO1
• InChI: InChI=1S/C20H27N3O2/c24-20(9-11-23-10-4-12-25-23)21-14-15-7-8-19-17(13-15)16-5-2-1-3-6-18(16)22-19/h7-8,13,22H,1-6,9-12,14H2,(H,21,24)
• InChIKey: NKDNSTSVHWSZDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H,8H,9H,10H-cyclohepta[b]indol-2-ylmethyl}-3-(1,2-oxazolidin-2-yl)propanamide
• IUPAC传统名: N-{5H,6H,7H,8H,9H,10H-cyclohepta[b]indol-2-ylmethyl}-3-(1,2-oxazolidin-2-yl)propanamide
• 别名: N-(5,6,7,8,9,10-hexahydrocyclohepta[b]indol-2-ylmethyl)-3-(2-isoxazolidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.85747
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3073347
• LogD (pH = 7.4): 2.3075478
• Log P: 2.3075504
• 摩尔折射率: 99.1534 cm^3
• 极化性: 39.44598 Å^3
• 极化表面积: 57.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.66
• LOG S: -3.58
• 极化表面积: 57.36 Å^2
• 可自由旋转的化学键: 5