N-cyclopentyl-2-methoxy-N-({4-[(1-methoxypropan-2-yl)oxy]phenyl}methyl)benzamide

• ChemBase编号: 442764
• 分子式: C24H31NO4
• 平均质量: 397.50724
• 单一同位素质量: 397.22530848
• SMILES: C(=O)(c1c(OC)cccc1)N(Cc1ccc(OC(COC)C)cc1)C1CCCC1
• Canonical SMILES: COCC(Oc1ccc(cc1)CN(C(=O)c1ccccc1OC)C1CCCC1)C
• InChI: InChI=1S/C24H31NO4/c1-18(17-27-2)29-21-14-12-19(13-15-21)16-25(20-8-4-5-9-20)24(26)22-10-6-7-11-23(22)28-3/h6-7,10-15,18,20H,4-5,8-9,16-17H2,1-3H3
• InChIKey: ODNHOMAQVHZPHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-2-methoxy-N-({4-[(1-methoxypropan-2-yl)oxy]phenyl}methyl)benzamide
• IUPAC传统名: N-cyclopentyl-2-methoxy-N-({4-[(1-methoxypropan-2-yl)oxy]phenyl}methyl)benzamide
• 别名: N-cyclopentyl-2-methoxy-N-[4-(2-methoxy-1-methylethoxy)benzyl]benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.4046702
• LogD (pH = 7.4): 4.4046702
• Log P: 4.4046702
• 摩尔折射率: 114.3443 cm^3
• 极化性: 44.323795 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.46
• LOG S: -4.7
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 7