3-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-1-[4-(morpholin-4-ylmethyl)phenyl]urea

• ChemBase编号: 520831
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: C(=O)(Nc1ccc(CN2CCOCC2)cc1)NC[C@@H]1Oc2c(CC1)cccc2
• Canonical SMILES: O=C(Nc1ccc(cc1)CN1CCOCC1)NC[C@H]1CCc2c(O1)cccc2
• InChI: InChI=1S/C22H27N3O3/c26-22(23-15-20-10-7-18-3-1-2-4-21(18)28-20)24-19-8-5-17(6-9-19)16-25-11-13-27-14-12-25/h1-6,8-9,20H,7,10-16H2,(H2,23,24,26)/t20-/m1/s1
• InChIKey: CMVQYBVYCPNYDF-HXUWFJFHSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-1-[4-(morpholin-4-ylmethyl)phenyl]urea
• IUPAC传统名: 3-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-1-[4-(morpholin-4-ylmethyl)phenyl]urea
• 别名: N-[(2R)-3,4-dihydro-2H-chromen-2-ylmethyl]-N'-[4-(morpholin-4-ylmethyl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.554985
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6568961
• LogD (pH = 7.4): 2.906882
• Log P: 3.0122569
• 摩尔折射率: 110.2446 cm^3
• 极化性: 42.02598 Å^3
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.48
• LOG S: -4.1
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 5