N-(cyclopropylmethyl)-2-methyl-N-(oxolan-2-ylmethyl)-3-[(pyridin-3-ylmethyl)amino]benzamide

• ChemBase编号: 378219
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: C(=O)(N(CC1CC1)CC1OCCC1)c1c(c(NCc2cnccc2)ccc1)C
• Canonical SMILES: O=C(c1cccc(c1C)NCc1cccnc1)N(CC1CCCO1)CC1CC1
• InChI: InChI=1S/C23H29N3O2/c1-17-21(7-2-8-22(17)25-14-19-5-3-11-24-13-19)23(27)26(15-18-9-10-18)16-20-6-4-12-28-20/h2-3,5,7-8,11,13,18,20,25H,4,6,9-10,12,14-16H2,1H3
• InChIKey: MXMFPGMCHMCTBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclopropylmethyl)-2-methyl-N-(oxolan-2-ylmethyl)-3-[(pyridin-3-ylmethyl)amino]benzamide
• IUPAC传统名: N-(cyclopropylmethyl)-2-methyl-N-(oxolan-2-ylmethyl)-3-[(pyridin-3-ylmethyl)amino]benzamide
• 别名: N-(cyclopropylmethyl)-2-methyl-3-[(pyridin-3-ylmethyl)amino]-N-(tetrahydrofuran-2-ylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8891387
• LogD (pH = 7.4): 2.9623668
• Log P: 2.9634047
• 摩尔折射率: 112.8172 cm^3
• 极化性: 42.40658 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.95
• LOG S: -3.19
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 8