N-[(4-methoxyphenyl)methyl]-1-methyl-N-(oxolan-2-ylmethyl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 531032
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: n1c2c(n(c1)C)ccc(C(=O)N(Cc1ccc(cc1)OC)CC1OCCC1)c2
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)c1ccc2c(c1)ncn2C)CC1CCCO1
• InChI: InChI=1S/C22H25N3O3/c1-24-15-23-20-12-17(7-10-21(20)24)22(26)25(14-19-4-3-11-28-19)13-16-5-8-18(27-2)9-6-16/h5-10,12,15,19H,3-4,11,13-14H2,1-2H3
• InChIKey: XLPWBXVGMDIWEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methoxyphenyl)methyl]-1-methyl-N-(oxolan-2-ylmethyl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-[(4-methoxyphenyl)methyl]-1-methyl-N-(oxolan-2-ylmethyl)-1,3-benzodiazole-5-carboxamide
• 别名: N-(4-methoxybenzyl)-1-methyl-N-(tetrahydrofuran-2-ylmethyl)-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6963491
• LogD (pH = 7.4): 2.7655835
• Log P: 2.7665634
• 摩尔折射率: 108.0675 cm^3
• 极化性: 42.361164 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.41
• LOG S: -3.17
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 6