N-({4-methoxy-3-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)cyclopropanecarboxamide

• ChemBase编号: 772121
• 分子式: C22H31NO5
• 平均质量: 389.48524
• 单一同位素质量: 389.2202231
• SMILES: N(C(=O)C1CC1)(Cc1cc(OCC2(COC2)C)c(cc1)OC)CC1OCCC1
• Canonical SMILES: COc1ccc(cc1OCC1(C)COC1)CN(C(=O)C1CC1)CC1CCCO1
• InChI: InChI=1S/C22H31NO5/c1-22(13-26-14-22)15-28-20-10-16(5-8-19(20)25-2)11-23(21(24)17-6-7-17)12-18-4-3-9-27-18/h5,8,10,17-18H,3-4,6-7,9,11-15H2,1-2H3
• InChIKey: HBDZCEYAGIUSSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({4-methoxy-3-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)cyclopropanecarboxamide
• IUPAC传统名: N-({4-methoxy-3-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)cyclopropanecarboxamide
• 别名: N-{4-methoxy-3-[(3-methyl-3-oxetanyl)methoxy]benzyl}-N-(tetrahydro-2-furanylmethyl)cyclopropanecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2470448
• LogD (pH = 7.4): 2.247045
• Log P: 2.247045
• 摩尔折射率: 105.6338 cm^3
• 极化性: 41.56832 Å^3
• 极化表面积: 57.23 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: 5
• 质子供体: 0
• Log P: 1.54
• LOG S: -2.85
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 8