3-(2-oxoazepan-1-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)propanamide

• ChemBase编号: 609365
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: N1(C(=O)CCCCC1)CCC(=O)NCC1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(CCN1CCCCCC1=O)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C20H28N2O3/c23-19(9-12-22-11-5-1-2-8-20(22)24)21-15-16-10-13-25-18-7-4-3-6-17(18)14-16/h3-4,6-7,16H,1-2,5,8-15H2,(H,21,23)
• InChIKey: UZCBKAJOLXNXJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-oxoazepan-1-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)propanamide
• IUPAC传统名: 3-(2-oxoazepan-1-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)propanamide
• 别名: 3-(2-oxoazepan-1-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.752965
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8564051
• LogD (pH = 7.4): 1.8564053
• Log P: 1.8564053
• 摩尔折射率: 97.0313 cm^3
• 极化性: 37.74618 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 2.54
• LOG S: -3.88
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5