3-(6-methoxy-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)-1-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]urea

• ChemBase编号: 547770
• 分子式: C17H23N5O4
• 平均质量: 361.39562
• 单一同位素质量: 361.17500424
• SMILES: c1(=O)[nH]c2c([nH]1)cc(NC(=O)N[C@@H]1[C@@H](N3CCCC3)COC1)c(c2)OC
• Canonical SMILES: COc1cc2[nH]c(=O)[nH]c2cc1NC(=O)N[C@H]1COC[C@@H]1N1CCCC1
• InChI: InChI=1S/C17H23N5O4/c1-25-15-7-11-10(18-16(23)19-11)6-12(15)20-17(24)21-13-8-26-9-14(13)22-4-2-3-5-22/h6-7,13-14H,2-5,8-9H2,1H3,(H2,18,19,23)(H2,20,21,24)/t13-,14-/m0/s1
• InChIKey: CZWNQJFJHVYDOM-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: 3-(6-methoxy-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)-1-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]urea
• IUPAC传统名: 3-(6-methoxy-2-oxo-1,3-dihydro-1,3-benzodiazol-5-yl)-1-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]urea
• 别名: N-(6-methoxy-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)-N'-[(3R*,4R*)-4-pyrrolidin-1-yltetrahydrofuran-3-yl]urea

理论计算性质

JChem

• Acid pKa: 11.804972
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -1.9873649
• LogD (pH = 7.4): -0.2281597
• Log P: 0.44105464
• 摩尔折射率: 98.8694 cm^3
• 极化性: 36.031403 Å^3
• 极化表面积: 103.96 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: 4
• Log P: 1.89
• LOG S: -3.45
• 极化表面积: 111.48 Å^2
• 可自由旋转的化学键: 4