N-cyclopentyl-2-(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-5-yl)propanamide

• ChemBase编号: 842874
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: N1(Cc2c(OCCC1)c(OC)ccc2)C(C(=O)NC1CCCC1)C
• Canonical SMILES: COc1cccc2c1OCCCN(C2)C(C(=O)NC1CCCC1)C
• InChI: InChI=1S/C19H28N2O3/c1-14(19(22)20-16-8-3-4-9-16)21-11-6-12-24-18-15(13-21)7-5-10-17(18)23-2/h5,7,10,14,16H,3-4,6,8-9,11-13H2,1-2H3,(H,20,22)
• InChIKey: CELWDHFEXGZABJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-2-(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-5-yl)propanamide
• IUPAC传统名: N-cyclopentyl-2-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)propanamide
• 别名: N-cyclopentyl-2-(10-methoxy-3,4-dihydro-2H-1,5-benzoxazocin-5(6H)-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.262079
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.84639233
• LogD (pH = 7.4): 2.1745718
• Log P: 2.3059177
• 摩尔折射率: 94.1341 cm^3
• 极化性: 36.89536 Å^3
• 极化表面积: 50.8 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: 4
• 质子供体: 1
• Log P: 3.19
• LOG S: -4.35
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 4