N-{[4-(cycloheptyloxy)-3-methoxyphenyl]methyl}-3-methoxy-N-(pyridin-2-ylmethyl)benzamide

• ChemBase编号: 472632
• 分子式: C29H34N2O4
• 平均质量: 474.59126
• 单一同位素质量: 474.25185758
• SMILES: N(C(=O)c1cc(OC)ccc1)(Cc1cc(c(OC2CCCCCC2)cc1)OC)Cc1ncccc1
• Canonical SMILES: COc1cccc(c1)C(=O)N(Cc1ccccn1)Cc1ccc(c(c1)OC)OC1CCCCCC1
• InChI: InChI=1S/C29H34N2O4/c1-33-26-14-9-10-23(19-26)29(32)31(21-24-11-7-8-17-30-24)20-22-15-16-27(28(18-22)34-2)35-25-12-5-3-4-6-13-25/h7-11,14-19,25H,3-6,12-13,20-21H2,1-2H3
• InChIKey: QKOIPVDMUBYXSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(cycloheptyloxy)-3-methoxyphenyl]methyl}-3-methoxy-N-(pyridin-2-ylmethyl)benzamide
• IUPAC传统名: N-{[4-(cycloheptyloxy)-3-methoxyphenyl]methyl}-3-methoxy-N-(pyridin-2-ylmethyl)benzamide
• 别名: N-[4-(cycloheptyloxy)-3-methoxybenzyl]-3-methoxy-N-(2-pyridinylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.3371496
• LogD (pH = 7.4): 5.3545823
• Log P: 5.3548093
• 摩尔折射率: 136.4807 cm^3
• 极化性: 53.001804 Å^3
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.91
• LOG S: -6.53
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 7