N-cyclopentyl-2-{[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]amino}propanamide

• ChemBase编号: 578837
• 分子式: C18H26N2O4
• 平均质量: 334.41004
• 单一同位素质量: 334.18925732
• SMILES: C(=O)(NC1CCCC1)C(NCc1c(cc2c(c1)OCCO2)OC)C
• Canonical SMILES: COc1cc2OCCOc2cc1CNC(C(=O)NC1CCCC1)C
• InChI: InChI=1S/C18H26N2O4/c1-12(18(21)20-14-5-3-4-6-14)19-11-13-9-16-17(10-15(13)22-2)24-8-7-23-16/h9-10,12,14,19H,3-8,11H2,1-2H3,(H,20,21)
• InChIKey: OJRGNHDNLYVBPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-2-{[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]amino}propanamide
• IUPAC传统名: N-cyclopentyl-2-{[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]amino}propanamide
• 别名: N-cyclopentyl-2-{[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]amino}propanamide

理论计算性质

JChem

• 摩尔折射率: 90.4372 cm^3
• 极化性: 35.74259 Å^3
• 极化表面积: 68.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.890941
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.30783397
• LogD (pH = 7.4): 1.3316725
• Log P: 1.7052388

Provided by Chembridge

• 极化表面积: 68.82 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 2
• Log P: 2.31
• LOG S: -3.62