(2E)-3-(2-chlorophenyl)-N-({4-methoxy-3-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)prop-2-enamide

• ChemBase编号: 781476
• 分子式: C27H32ClNO5
• 平均质量: 485.99968
• 单一同位素质量: 485.19690081
• SMILES: N(C(=O)/C=C/c1c(Cl)cccc1)(Cc1cc(OCC2(COC2)C)c(cc1)OC)CC1OCCC1
• Canonical SMILES: COc1ccc(cc1OCC1(C)COC1)CN(C(=O)/C=C/c1ccccc1Cl)CC1CCCO1
• InChI: InChI=1S/C27H32ClNO5/c1-27(17-32-18-27)19-34-25-14-20(9-11-24(25)31-2)15-29(16-22-7-5-13-33-22)26(30)12-10-21-6-3-4-8-23(21)28/h3-4,6,8-12,14,22H,5,7,13,15-19H2,1-2H3/b12-10+
• InChIKey: SWDLOVFCJRRWSI-ZRDIBKRKSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: 4.24
• LOG S: -5.5
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 9
• 质子受体: 5

JChem

• LogD (pH = 5.5): 4.4307246
• LogD (pH = 7.4): 4.4307256
• Log P: 4.4307256
• 摩尔折射率: 133.4556 cm^3
• 极化性: 51.740795 Å^3
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0