N-({3-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-N-(pyridin-2-ylmethyl)-2H-1,3-benzodioxole-5-carboxamide

• ChemBase编号: 462168
• 分子式: C27H29N3O5
• 平均质量: 475.53626
• 单一同位素质量: 475.21072104
• SMILES: N(C(=O)c1cc2c(OCO2)cc1)(Cc1cc(OCCN2CCOCC2)ccc1)Cc1ncccc1
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)N(Cc1ccccn1)Cc1cccc(c1)OCCN1CCOCC1
• InChI: InChI=1S/C27H29N3O5/c31-27(22-7-8-25-26(17-22)35-20-34-25)30(19-23-5-1-2-9-28-23)18-21-4-3-6-24(16-21)33-15-12-29-10-13-32-14-11-29/h1-9,16-17H,10-15,18-20H2
• InChIKey: QDGBDCINMCCDMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-N-(pyridin-2-ylmethyl)-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-({3-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-N-(pyridin-2-ylmethyl)-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-{3-[2-(4-morpholinyl)ethoxy]benzyl}-N-(2-pyridinylmethyl)-1,3-benzodioxole-5-carboxamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.6477287
• LogD (pH = 7.4): 2.7773392
• Log P: 2.8496902
• 摩尔折射率: 130.7996 cm^3
• 极化性: 50.812763 Å^3
• 极化表面积: 73.36 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: 7
• 质子供体: 0
• Log P: 2.28
• LOG S: -2.31
• 极化表面积: 73.36 Å^2
• 可自由旋转的化学键: 9