1-methyl-2-(morpholin-4-yl)-N-(1,4-oxazepan-6-ylmethyl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 574745
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: c1(nc2c(n1C)ccc(C(=O)NCC1CNCCOC1)c2)N1CCOCC1
• Canonical SMILES: O=C(c1ccc2c(c1)nc(n2C)N1CCOCC1)NCC1CNCCOC1
• InChI: InChI=1S/C19H27N5O3/c1-23-17-3-2-15(18(25)21-12-14-11-20-4-7-27-13-14)10-16(17)22-19(23)24-5-8-26-9-6-24/h2-3,10,14,20H,4-9,11-13H2,1H3,(H,21,25)
• InChIKey: YYSLITREXILEEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-(morpholin-4-yl)-N-(1,4-oxazepan-6-ylmethyl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 1-methyl-2-(morpholin-4-yl)-N-(1,4-oxazepan-6-ylmethyl)-1,3-benzodiazole-5-carboxamide
• 别名: 1-methyl-2-(4-morpholinyl)-N-(1,4-oxazepan-6-ylmethyl)-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.668773
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.7384622
• LogD (pH = 7.4): -1.5482005
• Log P: 0.60217184
• 摩尔折射率: 103.173 cm^3
• 极化性: 40.247253 Å^3
• 极化表面积: 80.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.36
• LOG S: -2.92
• 极化表面积: 80.65 Å^2
• 可自由旋转的化学键: 4