N-cyclobutyl-2-[4-(4-methyl-3,4-dihydro-2H-1,4-benzoxazine-7-carbonyl)morpholin-3-yl]acetamide

• ChemBase编号: 759297
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: N1(C(=O)c2cc3c(N(CCO3)C)cc2)C(CC(=O)NC2CCC2)COCC1
• Canonical SMILES: O=C(CC1COCCN1C(=O)c1ccc2c(c1)OCCN2C)NC1CCC1
• InChI: InChI=1S/C20H27N3O4/c1-22-7-10-27-18-11-14(5-6-17(18)22)20(25)23-8-9-26-13-16(23)12-19(24)21-15-3-2-4-15/h5-6,11,15-16H,2-4,7-10,12-13H2,1H3,(H,21,24)
• InChIKey: GVJRHYGPNMXTBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclobutyl-2-[4-(4-methyl-3,4-dihydro-2H-1,4-benzoxazine-7-carbonyl)morpholin-3-yl]acetamide
• IUPAC传统名: N-cyclobutyl-2-[4-(4-methyl-2,3-dihydro-1,4-benzoxazine-7-carbonyl)morpholin-3-yl]acetamide
• 别名: N-cyclobutyl-2-{4-[(4-methyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl)carbonyl]-3-morpholinyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.095742
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9332122
• LogD (pH = 7.4): 0.93321514
• Log P: 0.9332152
• 摩尔折射率: 101.9124 cm^3
• 极化性: 38.6729 Å^3
• 极化表面积: 71.11 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: 1
• Log P: 0.11
• LOG S: -3.33
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4