2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-N-(oxan-4-ylmethyl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 501374
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: c1(nc2c(n1C)ccc(C(=O)NCC1CCOCC1)c2)N1C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN(C1)c1nc2c(n1C)ccc(c2)C(=O)NCC1CCOCC1
• InChI: InChI=1S/C19H26N4O3/c1-22-17-3-2-14(18(25)20-11-13-5-8-26-9-6-13)10-16(17)21-19(22)23-7-4-15(24)12-23/h2-3,10,13,15,24H,4-9,11-12H2,1H3,(H,20,25)/t15-/m0/s1
• InChIKey: FQDXJQMMHYBXPT-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-N-(oxan-4-ylmethyl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-N-(oxan-4-ylmethyl)-1,3-benzodiazole-5-carboxamide
• 别名: 2-[(3S)-3-hydroxy-1-pyrrolidinyl]-1-methyl-N-(tetrahydro-2H-pyran-4-ylmethyl)-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.441025
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.86857724
• LogD (pH = 7.4): 1.0271859
• Log P: 1.029677
• 摩尔折射率: 99.8946 cm^3
• 极化性: 38.647022 Å^3
• 极化表面积: 79.62 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: 4
• 质子供体: 2
• Log P: 0.14
• LOG S: -3.24
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 4